bluuebunny/crossref_metadata_2025 huggingface dataset:
Screening and Application of Ligninolytic Microbial Consortia to Enhance Aerobic Degradation of Solid Digestate
Authors: Brémond Ulysse , Bertrandias Aude , Hamelin Jérôme , Milferstedt Kim , Bru-Adan Valérie , Steyer Jean-Philippe , Bernet Nicolas , Carrere Hélène
Published: January 2022

Recirculation of solid digestate through digesters has been demonstrated to be a potential simple strategy to increase continuous stirred-tank reactor biogas plant efficiency. This study extended this earlier work and investigated solid digestate post-treatment using liquid isolated ligninolytic aerobic consortia in order to increase methane recovery during the recirculation. Based on sampling in several natural environments, an enrichment and selection method was implemented using a Lab-scale Automated and Multiplexed (an)Aerobic Chemostat system to generate ligninolytic aerobic consortia. Then, obtained consortia were further cultivated under liquid form in bottles. Chitinophagia bacteria and Sordariomycetes fungi were the two dominant classes of microorganisms enriched through these steps. Finally, these consortia where mixed with the solid digestate before a short-term aerobic post-treatment. However, consortia addition did not increase the efficiency of aerobic post-treatment of solid digestate and lower methane yields were obtained in comparison to the untreated control. The main reason identified is the respiration of easily degradable fractions (e.g., sugars, proteins, amorphous cellulose) by the selected consortia. Thus, this paper highlights the difficulties of constraining microbial consortia to sole ligninolytic activities on complex feedstock, such as solid digestate, that does not only contain lignocellulosic structures.
Molecular and Pigment Analyses Provide Comparative Results When Reconstructing Historic Cyanobacterial Abundances from Lake Sediment Cores
Authors: Picard Maïlys , Wood Susanna A. , Pochon Xavier , Vandergoes Marcus J. , Reyes Lizette , Howarth Jamie D. , Hawes Ian , Puddick Jonathan
Published: January 2022

Understanding the historical onset of cyanobacterial blooms in freshwater bodies can help identify their potential drivers. Lake sediments are historical archives, containing information on what has occurred in and around lakes over time. Paleolimnology explores these records using a variety of techniques, but choosing the most appropriate method can be challenging. We compared results obtained from a droplet digital PCR assay targeting a cyanobacterial-specific region of the 16S rRNA gene in sedimentary DNA and cyanobacterial pigments (canthaxanthin, echinenone, myxoxanthophyll and zeaxanthin) analysed using high-performance liquid chromatography in four sediment cores. There were strong positive relationships between the 16S rRNA gene copy concentrations and individual pigment concentrations, but relationships differed among lakes and sediment core depths within lakes. The relationships were more consistent when all pigments were summed, which we attribute to different cyanobacteria species, in different lakes, at different times producing different suites of pigments. Each method had benefits and limitations, which should be taken into consideration during method selection and when interpreting paleolimnological data. We recommend this biphasic approach when making inferences about changes in the entire cyanobacterial community because they yielded complementary information. Our results support the view that molecular methods can yield results similar to traditional paleolimnological proxies when caveats are adequately addressed.
Neofunctionalization of Glycolytic Enzymes: An Evolutionary Route to Plant Parasitism in the Oomycete Phytophthora nicotianae
Authors: Kuhn Marie-Line , Berre Jo-Yanne Le , Kebdani-Minet Naima , Panabières Franck
Published: January 2022

Oomycetes, of the genus Phytophthora, comprise of some of the most devastating plant pathogens. Parasitism of Phytophthora results from evolution from an autotrophic ancestor and adaptation to a wide range of environments, involving metabolic adaptation. Sequence mining showed that Phytophthora spp. display an unusual repertoire of glycolytic enzymes, made of multigene families and enzyme replacements. To investigate the impact of these gene duplications on the biology of Phytophthora and, eventually, identify novel functions associated to gene expansion, we focused our study on the first glycolytic step on P. nicotianae, a broad host range pathogen. We reveal that this step is committed by a set of three glucokinase types that differ by their structure, enzymatic properties, and evolutionary histories. In addition, they are expressed differentially during the P. nicotianae life cycle, including plant infection. Last, we show that there is a strong association between the expression of a glucokinase member in planta and extent of plant infection. Together, these results suggest that metabolic adaptation is a component of the processes underlying evolution of parasitism in Phytophthora, which may possibly involve the neofunctionalization of metabolic enzymes.
Metallogenesis of the Bawang Sn-Zn Polymetallic Deposit, Wuxu Ore Field, Guangxi, South China: U-Pb Dating and C-O-S-Pb Isotopic Constraints
Authors: Liang Enyun , Huang Dezhi , Zeng Guangqian , Liu Gengyin , Zou Guangjun , Luo Peng , Chen Di
Published: January 2022

The Bawang deposit, located in the west of Wuxu ore field, southern section of the Nandan-Hechi metallogenic belt, is a medium-sized tin–zinc polymetallic deposit. Its genesis has been a matter of debate because of lacking constraints from isotope geology. In this study, LA-MC-ICP-MS U-Pb dating of cassiterite and C-O-S-Pb isotope analyses of monominerals were used to investigate the mineralization age and source of the ore-forming minerals in the Bawang deposit. LA-ICP-MS U–Pb dating of cassiterite yielded ages of 93.1 ± 4.8 Ma and 85.3 ± 6.3 Ma, indicating that the mineralization occurred in the early Late Cretaceous. The δ13CPDB and δ18OSMOW values of calcites at the ore stage range between −0.41‰ and 0.44‰ (average = −11‰) and between 13.8‰ and 15.40‰ (average = 14.59‰), respectively. This shows that ore fluid sources were a mixture of those derived from magma and stratum. Pyrite and sphalerite have uniform δ34S values (−4.45‰~−2.20‰), indicating that sulfur is also derived from the mixing of magmatic hydrothermal and stratum fluids. The Pb isotopic composition of sulfide (206Pb/204Pb = 18.4055~18.7625, 207Pb/204Pb = 15.6745~15.7209, 208Pb/204Pb = 38.6232~39.0370) is consistent with the granite of the same age, indicating that ore-forming metals are mainly derived from magmatic hydrothermal solution. The Bawang deposit is a hydrothermal vein-type deposit in the external contact zone of Late Cretaceous granite, controlled by tectonic fractures, and formed by the interaction of magmatic hydrothermal fluid and carbonate rock. There may be large skarn-type ore bodies in the deep part. The results of this study provide insights into the research and exploration of similar deposits in Nandan-Hechi metallogenic belt and in the Youjiang Basin.
Crusher to Mill Transportation Time Calculation—The Aitik Case
Authors: Varannai Balázs , Johansson Daniel , Schunnesson Håkan
Published: January 2022

Comminution is a major contributor to the production costs in a mining operation. Therefore, process optimization in comminution can significantly improve cost efficiency. The mine-to-mill concept can be utilized to optimize the comminution chain from blasting to grinding. In order to evaluate the mill performance of the ore from a specific location of the deposit, a direct link needs to be established between the mill performance and the place of origin in the mine. Today, technology enables the accurate positioning of drilling, loading, and dumping points in the mine, making the ore flow between loading and crushing more transparent. However, the material flow from the crusher to the mill is not yet fully understood and monitored. This paper presents the development of an ore transportation model, based on the virtual silo concept, between the crusher and the mill for Boliden’s Aitik mine in northern Sweden. The proposed model helps to establish a link between in situ ore location and mill performance. Two transportation time calculations are used, one based on mass balance, and one based on momentary values. Historical data are used to test the capabilities of the model and the results are compared with the transportation time calculated from the mean capacity values, commonly used in previous studies to connect mill parameters with in situ ore location. The comparison of the results show that the mean parameter-based values can be as much as 50% lower than the transportation times, even in normal operation. In the tested times, the transportation time based on momentary values systematically underestimated the cumulated times. The developed model will also serve as a starting point to analyze the effect of geotechnical parameters, in addition to drill and blast design, on the mill performance of the blasted ore.
Improved Recovery and Selectivity of Lanthanide-Ion-Binding Cyclic Peptide Hosts by Changing the Position of Acidic Amino Acids
Authors: Hosokawa Yoichi , Oshima Ayako , Hatanaka Takaaki , Ishida Nobuhiro
Published: January 2022

The development of an effective host molecule to separate lanthanide (Ln) ions and a method for predicting its guest recognition/self-assembly behavior based on primary chemical structures are highly sought after in both academia and industry. Herein, we report the improvement of one-pot Ln ion recovery and a performance prediction method for four new cyclic peptide hosts that differ in the position of acidic amino acids. These cyclic peptide hosts could recognize Ln3+ directly through a 1:1 complexation–precipitation process and exhibited high Lu3+ selectivity in spite of similar ion size and electronegativity when the positions of the acidic amino acids were changed. This unpredictable selectivity was explained by considering the dipole moment, lowest unoccupied molecular orbital, and cohesion energy. In addition, a semi-empirical function using these parameters was proposed for screening the sequence and estimating the isolated yields without long-time molecular dynamics calculations. The insights obtained from this study can be employed for the development of high-performance peptides for the selective recovery of Ln and other metal ions, as well as for the construction of diverse supramolecular recognition systems.
Passively Mode-Locked Er-Doped Fiber Laser Based on Sb2S3-PVA Saturable Absorber
Authors: Hu Qiongyu , Chen Xiaohan , Li Ming , Li Ping , Xu Liwei , Zhao Haoxu , Zhang Bin , Liu Jing , Yang Kejian
Published: January 2022

In this paper, antimony trisulfide (Sb2S3) was successfully prepared with the liquid phase exfoliation method and embedded into polyvinyl alcohol (PVA) as a saturable absorber (SA) in a passively mode-locked Er-doped fiber laser for the first time. Based on Sb2S3-PVA SA with a modulation depth of 4.0% and a saturable intensity of 1.545 GW/cm2, a maximum average output power of 3.04 mW and maximum peak power of 325.6 W for the stable mode-locked pulses was achieved with slope a efficiency of 0.87% and maximum single pulse energy of 0.81 nJ at a repetition rate of 3.47 MHz under a pump power of 369 mW. A minimum pulse width value of 2.4 ps with a variation range less than 0.1 ps, and a maximum signal to noise ratio (SNR) of 54.3 dB indicated reliable stability of mode-locking, revealing promising potentials of Sb2S3 as a saturable absorber in ultrafast all-fiber lasers.
Optimal Secretory Expression of Acetaldehyde Dehydrogenase from Issatchenkia terricola in Bacillus subtilis through a Combined Strategy
Authors: Lu Jing , Zhao Yu , Cheng Yu , Hu Rong , Fang Yaowei , Lyu MingSheng , Wang Shujun , Lu Zhaoxin
Published: January 2022

Acetaldehyde dehydrogenases are potential enzyme preparations that can be used to detoxify acetaldehyde and other exogenous aldehydes from pharmaceuticals, food, and biofuel production. In this study, we enhanced the expression of acetaldehyde dehydrogenase sourced from Issatchenkia terricola (istALDH) in Bacillus subtilis using a combinatorial strategy for the optimization of signal peptides, promoters, and growth conditions. First, a library of various signal peptides was constructed to identify the optimal signal peptides for efficient istALDH secretion. The signal peptide yqzG achieved the highest extracellular istALDH activity (204.85 ± 3.31 U/mL). Second, the aprE promoter was replaced by a constitutive promoter (i.e., P43) and an inducible promoter (i.e., Pglv), resulting in 12.40% and 19.97% enhanced istALDH, respectively. Furthermore, the tandem promoter P43-Pglv provided a better performance, resulting in 30.96% enhanced istALDH activity. Third, the production of istALDH was optimized by testing one factor at a time. Physical parameters were optimized including the inducer (e.g., maltose) concentrations, incubation temperatures, and inoculation amounts, and the results were 2.0%, 35 ∘C, and 2.0%, respectively. The optimized medium results were 2.0% glucose, 1.5% peptone, 2.5% yeast extract, 1% NaCl, and 0.5% (NH4)2SO4. The extracellular istALDH activity was 331.19 ± 4.19 U/mL, yielding the highest production reported in the literature to date.
The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122
Authors: Pietropolli Charmet Andrea , Ceselin Giorgia , Stoppa Paolo , Tasinato Nicola
Published: January 2022

In the last decade, halogenated ethenes have seen an increasing interest for different applications; in particular, in refrigeration, air-conditioning and heat pumping. At the same time, their adverse effects as atmospheric pollutants require environmental monitoring, especially by remote sensing spectroscopic techniques. For this purpose, an accurate characterization of the spectroscopic fingerprint—in particular, those of relevance for rotational–vibrational spectroscopy—of the target molecules is strongly needed. This work provides an integrated computational–theoretical investigation on R1122 (2-Chloro-1,1-difluoro-ethylene, ClHC=CF2), a compound widely employed as a key intermediate in different chemical processes. State-of-the-art quantum chemical calculations relying on CCSD(T)-based composite schemes and hybrid CCSD(T)/DFT approaches are used to obtain an accurate prediction of the structural, rotational and vibrational spectroscopic properties. In addition, the equilibrium geometry is obtained by exploiting the semi-experimental method. The theoretical predictions are used to guide the analysis of the experimentally recorded gas-phase infrared spectrum, which is assigned in the 400–6500 cm−1 region. Furthermore, absorption cross sections are accurately determined over the same spectral range. Finally, by using the obtained spectroscopic data, a first estimate of the global warming potential of R1122 vibrational spectra is obtained.
Yeast GH30 Xylanase from Sugiyamaella lignohabitans Is a Glucuronoxylanase with Auxiliary Xylobiohydrolase Activity
Authors: Šuchová Katarína , Chyba Andrej , Hegyi Zuzana , Rebroš Martin , Puchart Vladimír
Published: January 2022

Xylanases are the enzymes that catalyze the breakdown of the main hemicellulose present in plant cell walls. They have attracted attention due to their biotechnological potential for the preparation of industrially interesting products from lignocellulose. While many xylanases have been characterized from bacteria and filamentous fungi, information on yeast xylanases is scarce and no yeast xylanase belonging to glycoside hydrolase (GH) family 30 has been described so far. Here, we cloned, expressed and characterized GH30 xylanase SlXyn30A from the yeast Sugiyamaella lignohabitans. The enzyme is active on glucuronoxylan (8.4 U/mg) and rhodymenan (linear β-1,4-1,3-xylan) (3.1 U/mg) while its activity on arabinoxylan is very low (0.03 U/mg). From glucuronoxylan SlXyn30A releases a series of acidic xylooligosaccharides of general formula MeGlcA2Xyln. These products, which are typical for GH30-specific glucuronoxylanases, are subsequently shortened at the non-reducing end, from which xylobiose moieties are liberated. Xylobiohydrolase activity was also observed during the hydrolysis of various xylooligosaccharides. SlXyn30A thus expands the group of glucuronoxylanases/xylobiohydrolases which has been hitherto represented only by several fungal GH30-7 members.
Use of TLC-Densitometric Method for Determination of Valproic Acid in Capsules
Authors: Parys Wioletta , Pyka-Pająk Alina
Published: January 2022

Determination of valproic acid in the drug was carried out on the aluminum silica gel 60F254 plates and using acetone–water–chloroform–ethanol–ammonia at a volume ratio of 30:1:8:5:11 as the mobile phase, respectively. Two methods of detection of valproic acid were used. The first was a 2% aqueous CuSO4×5H2O solution, and the second was a 2′,7′-dichlorofluorescein-aluminum chloride-iron (III) chloride system. The applied TLC-densitometric method is selective, linear, accurate, precise, and robust, regardless of the visualizing reagent used for the determination of valproic acid in Convulex capsules. It has low limits of detection (LOD) and limits of quantification (LOQ), which are equal to 5.8 μg/spot and 17.4 μg/spot using a 2% aqueous CuSO4×5H2O solution as visualizing agent and also 0.32 μg/spot and 0.97 μg/spot using a 2′,7′-dichlorofluorescein-aluminum chloride-iron (III) chloride system as visualizing reagent, respectively. The described analytical method can additionally be used to study the identity of valproic acid in a pharmaceutical preparation. The linearity range was found to be 20.00–80.00 μg/spot and 1.00–2.00 μg/spot for valproic acid detected on chromatographic plates using a 2% aqueous CuSO4×5H2O solution and the 2′,7′-dichlorofluorescein-aluminum chloride-iron (III) chloride system, respectively. A coefficient of variation that was less than 3% confirms the satisfactory accuracy and precision of the proposed method. The results of the assay of valproic acid equal 96.2% and 97.0% in relation to the label claim that valproic acid fulfill pharmacopoeial requirements. The developed TLC-densitometric method can be suitable for the routine analysis of valproic acid in pharmaceutical formulations. The proposed TLC-densitometry may be an alternative method to the modern high-performance liquid chromatography and square wave voltammetry in the control of above-mentioned substances, and it can be applied when other analytical techniques is not affordable in the laboratory.
Investigation of the Anticancer Effect of α-Aminophosphonates and Arylidine Derivatives of 3-Acetyl-1-aminoquinolin-2(1H)-one on the DMBA Model of Breast Cancer in Albino Rats with In Silico Prediction of Their Thymidylate Synthase Inhibitory Effect
Authors: Nassan Mohamed A. , Aldhahrani Adil , Amer Hamada H. , Elhenawy Ahmed , Swelum Ayman A. , Ali Omar M. , Zaki Yasser H.
Published: January 2022

Breast cancer is a major cause of death in women worldwide. In this study, 60 female rats were classified into 6 groups; negative control, α-aminophosphonates, arylidine derivatives of 3-acetyl-1-aminoquinolin-2(1H)-one, DMBA, DMBA & α-aminophosphonates, and DMBA & arylidine derivatives of 3-acetyl-1-aminoquinolin-2(1H)-one. New α-aminophosphonates and arylidine derivatives of 3-acetyl-1-aminoquinolin-2(1H)-one were synthesized and elucidated by different spectroscopic and elemental analysis. Histopathological examination showed marked proliferation of cancer cells in the DMBA group. Treatment with α-aminophosphonates mainly decreased tumor mass. Bcl2 expression increased in DMBA-administered rats and then declined in the treated groups, mostly with α-aminophosphonates. The level of CA15-3 markedly declined in DMBA groups treated with α-aminophosphonates and arylidine derivatives of 3-acetyl-1-aminoquinolin-2(1H)-one. Gene expression of GST-P, PCNA, PDK, and PIK3CA decreased in the DMBA group treated with α-aminophosphonates and arylidine derivatives of 3-acetyl-1-aminoquinolin-2(1H)-one, whereas PIK3R1 and BAX increased in the DMBA group treated with α-aminophosphonates and arylidine derivatives of 3-acetyl-1-aminoquinolin-2(1H)-one. The molecular docking postulated that the investigated compounds can inhibt the Thymidylate synthase TM due to high hydrophobicity charachter.
Metal Complexes—A Promising Approach to Target Biofilm Associated Infections
Authors: Olar Rodica , Badea Mihaela , Chifiriuc Mariana Carmen
Published: January 2022

Microbial biofilms are represented by sessile microbial communities with modified gene expression and phenotype, adhered to a surface and embedded in a matrix of self-produced extracellular polymeric substances (EPS). Microbial biofilms can develop on both prosthetic devices and tissues, generating chronic and persistent infections that cannot be eradicated with classical organic-based antimicrobials, because of their increased tolerance to antimicrobials and the host immune system. Several complexes based mostly on 3D ions have shown promising potential for fighting biofilm-associated infections, due to their large spectrum antimicrobial and anti-biofilm activity. The literature usually reports species containing Mn(II), Ni(II), Co(II), Cu(II) or Zn(II) and a large variety of multidentate ligands with chelating properties such as antibiotics, Schiff bases, biguanides, N-based macrocyclic and fused rings derivatives. This review presents the progress in the development of such species and their anti-biofilm activity, as well as the contribution of biomaterials science to incorporate these complexes in composite platforms for reducing the negative impact of medical biofilms.
Anti-Fibrotic Effect of Synthetic Noncoding Oligodeoxynucleotide for Inhibiting mTOR and STAT3 via the Regulation of Autophagy in an Animal Model of Renal Injury
Authors: Jung Hyun Jin , An Hyun-Jin , Gwon Mi-Gyeong , Gu Hyemin , Bae Seongjae , Lee Sun-Jae , Kim Young-Ah , Leem Jaechan , Park Kwan-Kyu
Published: January 2022

Renal fibrosis is a common process of various kidney diseases. Autophagy is an important cell biology process to maintain cellular homeostasis. In addition, autophagy is involved in the pathogenesis of various renal disease, including acute kidney injury, glomerular diseases, and renal fibrosis. However, the functional role of autophagy in renal fibrosis remains poorly unclear. The mammalian target of rapamycin (mTOR) plays a negative regulatory role in autophagy. Signal transducer and activator of transcription 3 (STAT3) is an important intracellular signaling that may regulate a variety of inflammatory responses. In addition, STAT3 regulates autophagy in various cell types. Thus, we synthesized the mTOR/STAT3 oligodeoxynucleotide (ODN) to regulate the autophagy. The aim of this study was to investigate the beneficial effect of mTOR/STAT3 ODN via the regulation of autophagy appearance on unilateral ureteral obstruction (UUO)-induced renal fibrosis. This study showed that UUO induced inflammation, tubular atrophy, and tubular interstitial fibrosis. However, mTOR/STAT3 ODN suppressed UUO-induced renal fibrosis and inflammation. The autophagy markers have no statistically significant relation, whereas mTOR/STAT3 ODN suppressed the apoptosis in tubular cells. These results suggest the possibility of mTOR/STAT3 ODN for preventing renal fibrosis. However, the role of mTOR/STAT3 ODN on autophagy regulation needs to be further investigated.
Positron Emission Intensity in the Decay of 86gY for Use in Dosimetry Studies
Authors: Uddin M. Shuza , Qaim Syed M. , Scholten Bernhard , Basunia M. Shamsuzzoha , Bernstein Lee A. , Spahn Ingo , Neumaier Bernd
Published: January 2022

The β+-emitting radionuclide 86gY (t1/2 = 14.7 h) forms a matched-pair with the β−-emitting therapeutic radionuclide 90Y (t1/2 = 2.7 d) for theranostic application in medicine. This approach demands a precise knowledge of the positron emission probability of the PET nuclide which was until recently rather uncertain for 86gY. In this work, an 86gY source of high radionuclidic purity was prepared and a direct measurement of the positron emission intensity per 100 decay of the parent (hereafter “positron emission intensity”) was performed using high-resolution HPGe detector γ-ray spectroscopy. The electron capture intensity was also determined as an additional check by measuring the Kα and Kβ X-rays of energies 14.1 and 15.8 keV, respectively, using a low energy HPGe detector. From those measurements, normalized values of 27.2 ± 2.0% for β+-emission and 72.8 ± 2.0% for EC were obtained. These results are in excellent agreement with values recently reported in the literature based on a detailed decay scheme study.
New 1,2,3-Triazoles from (R)-Carvone: Synthesis, DFT Mechanistic Study and In Vitro Cytotoxic Evaluation
Authors: Oubella Ali , Bimoussa Abdoullah , N’ait Oussidi Abdellah , Fawzi Mourad , Auhmani Aziz , Morjani Hamid , Riahi Abdelkhalek , Esseffar M’hamed , Parish Carol , Ait Itto Moulay Youssef
Published: January 2022

Aseries of novel 1,4-disubstituted 1,2,3-triazoles were synthesized from an (R)-carvone terminal alkyne derivative via a Cu (I)-catalyzed azide–alkyne cycloaddition reaction using CuSO4,5H2O as the copper (II) source and sodium ascorbate as a reducing agent which reduces Cu (II) into Cu (I). All the newly synthesized 1,2,3-triazoles 9a–h were fully identified on the basis of their HRMS and NMR spectral data and then evaluated for their cell growth inhibition potential by MTS assay against HT-1080 fibrosarcoma, A-549 lung carcinoma, and two breast adenocarcinoma (MCF-7 and MDA-MB-231) cell lines. Compound 9d showed notable cytotoxic effects against the HT-1080 and MCF-7 cells with IC50 values of 25.77 and 27.89 µM, respectively, while compound 9c displayed significant activity against MCF-7 cells with an IC50 value of 25.03 µM. Density functional calculations at the B3LYP/6-31G* level of theory were used to confirm the high reactivity of the terminal alkyne as a dipolarophile. Quantum calculations were also used to investigate the mechanism of both the uncatalyzed and copper (I)-catalyzed azide–alkyne cycloaddition reaction (CuAAC). The catalyzed reaction gives complete regioselectivity via a stepwise mechanism streamlining experimental observations. The calculated free-energy barriers 4.33 kcal/mol and 29.35 kcal/mol for the 1,4- and 1,5-regioisomers, respectively, explain the marked regioselectivity of the CuAAC reaction.
Contribution to the Evaluation of Physicochemical Properties, Total Phenolic Content, Antioxidant Potential, and Antimicrobial Activity of Vinegar Commercialized in Morocco
Authors: Kara Mohammed , Assouguem Amine , Fadili Mohamed El , Benmessaoud Safaâ , Alshawwa Samar Zuhair , Kamaly Omkulthom Al , Saghrouchni Hamza , Zerhouni Abdou Rachid , Bahhou Jamila
Published: January 2022

Vinegar is a natural product widely used in food and traditional medicine thanks to its physicochemical properties and its richness in bioactive molecules. However, its direct use by consumers can have complications and undesirable effects. Therefore, this study contributes to investigating the physicochemical and biological properties of eleven vinegars marketed in Morocco. Determination of pH, acetic acid, conductivity, total soluble solids and alcohol content in vinegar was carried out. The polyphenols (TP), flavonoids (TF), and condensed tannins (CT) content was determined, and their antioxidant activities were evaluated using 2,2-diphenyl-1-picryl Hydrazyl (DPPH), Ferric Reducing Antioxidant Power (FRAP) and Phosphomolybdenum Reduction Assay (TAC). Then, the antimicrobial activity was studied against four pathogenic bacteria and two fungal strains, using the disk diffusion and the microdilution method. This study showed a wide range of acetic acid values from 0.65 ± 0.29 to 5.15 ± 0.20%. The high value of TP, TF, and CT in our samples V10, V9, and V4 was 655.00 ± 22.2 µgGAE/mL, 244.53 ± 11.32 µgQE/mL and 84.63 ± 1.00 µgTAE/mL, respectively. The tested strains showed variable sensitivities to the different samples with inhibition zones ranging from 6.33 ± 2.08 to 34.33 ± 0.58 mm. The lowest minimum inhibition concentrations were recorded against Staphylococcus aureus ATCC29213 ranging from 1.95 to 7.81 µL/mL. While Aspergillus niger ATCC16404 showed resistance against all of the analyzed samples. In general, vinegar commercialized in Morocco presents a variable range of products with variable properties. Indeed, must take into account this diversity when using it. A future study is needed to identify the phytochemical composition that will further the comprehension of this variability and contribute to its valorization.
Visible-Light-Induced, Graphene Oxide-Promoted C3-Chalcogenylation of Indoles Strategy under Transition-Metal-Free Conditions
Authors: Huang Qing , Peng Xiangjun , Li Hong , He Haiping , Liu Liangxian
Published: January 2022

An efficient and general method for the synthesis of 3-sulfenylindoles and 3-selenylindoles employing visible-light irradiation with graphene oxide as a promoter at room temperature has been achieved. The reaction features are high yields, simple operation, metal-free and iodine-free conditions, an easy-to-handle oxidant, and gram-scalable synthesis. This simple protocol allows one to access a wide range of 3-arylthioindoles, 3-arylselenylindoles, and even 3-thiocyanatoindoles with good to excellent yields.
Alcohol Selective Optical Sensor Based on Porous Cholesteric Liquid Crystal Polymer Networks
Authors: Yeh Tai-Yuan , Liu Ming-Fu , Lin Ru-De , Hwang Shug-June
Published: January 2022

A responsive hydrogen-bonded cholesteric liquid crystal polymer (CLCP) film with controlled porosity was fabricated as an optical sensor to distinguish between methanol and ethanol in alcohol solutions. To facilitate responding the alcohols, porosity was generated by removing the nonreactive liquid crystal agent, and the hydrogen bridges of CLCP were broken. The sensitivities of CLCPs to ethanol and methanol were obtained by monitoring the wavelength shifts of the transmission spectrum at different alcohol concentrations and ratios of methanol/ethanol. Changes in the central wavelength of the CLCP network transmission spectrum allowed the methanol–ethanol ratio to be discriminated. A linear relationship between wavelength shift of CLCP networks and alcohol concentration was obtained experimentally, and the sensor characteristics were explored. The sensitivities of the CLCPs were 1.35 and 0.18 nm/% to ethanol and methanol, respectively. The sensing sensitivity of cholesteric networks to alcohol molecules increased as the methanol–ethanol ratio declined. Therefore, CLCP could act as a stimuli-responsive material to distinguish the concentrations of acetone and ethanol in mixed solutions. Furthermore, the impact of UV intensity for curing a CLC mixture on the sensing sensitivity to the different alcohol concentrations was also studied. The higher UV intensity could enhance the sensitivity to alcohol molecules and distinguishing ability between methanol and ethanol.
Zingiber officinale var. rubrum: Red Ginger’s Medicinal Uses
Authors: Zhang Shiming , Kou Xuefang , Zhao Hui , Mak Kit-Kay , Balijepalli Madhu Katyayani , Pichika Mallikarjuna Rao
Published: January 2022

Zingiber officinale var. rubrum (red ginger) is widely used in traditional medicine in Asia. Unlike other gingers, it is not used as a spice in cuisines. To date, a total of 169 chemical constituents have been reported from red ginger. The constituents include vanilloids, monoterpenes, sesquiterpenes, diterpenes, flavonoids, amino acids, etc. Red ginger has many therapeutic roles in various diseases, including inflammatory diseases, vomiting, rubella, atherosclerosis, tuberculosis, growth disorders, and cancer. Scientific evidence suggests that red ginger exhibits immunomodulatory, antihypertensive, antihyperlipidemic, antihyperuricemic, antimicrobial, and cytotoxic activities. These biological activities are the underlying causes of red ginger’s therapeutic benefits. In addition, there have been few reports on adverse side effects of red ginger. This review aims to provide insights in terms the bioactive constituents and their biosynthesis, biological activities, molecular mechanisms, pharmacokinetics, and qualitative and quantitative analysis of red ginger.
A Photosensitized Singlet Oxygen (1O2) Toolbox for Bio-Organic Applications: Tailoring 1O2 Generation for DNA and Protein Labelling, Targeting and Biosensing
Authors: Aerssens Dorien , Cadoni Enrico , Tack Laure , Madder Annemieke
Published: January 2022

Singlet oxygen (1O2) is the excited state of ground, triplet state, molecular oxygen (O2). Photosensitized 1O2 has been extensively studied as one of the reactive oxygen species (ROS), responsible for damage of cellular components (protein, DNA, lipids). On the other hand, its generation has been exploited in organic synthesis, as well as in photodynamic therapy for the treatment of various forms of cancer. The aim of this review is to highlight the versatility of 1O2, discussing the main bioorganic applications reported over the past decades, which rely on its production. After a brief introduction on the photosensitized production of 1O2, we will describe the main aspects involving the biologically relevant damage that can accompany an uncontrolled, aspecific generation of this ROS. We then discuss in more detail a series of biological applications featuring 1O2 generation, including protein and DNA labelling, cross-linking and biosensing. Finally, we will highlight the methodologies available to tailor 1O2 generation, in order to accomplish the proposed bioorganic transformations while avoiding, at the same time, collateral damage related to an untamed production of this reactive species.
Revealing the Effect of Heat Treatment on the Spectral Pattern of Unifloral Honeys Using Aquaphotomics
Authors: Bodor Zsanett , Benedek Csilla , Aouadi Balkis , Zsom-Muha Viktoria , Kovacs Zoltan
Published: January 2022

In this study we aimed to investigate the effect of heat treatment on the spectral pattern of honey using near infrared spectroscopy (NIRS). For the research, sunflower, bastard indigo, and acacia honeys were collected from entrusted beekeepers. The honeys were not subject to any treatment before. Samples were treated at 40 °C, 60 °C, 80 °C, and 100 °C for 60, 120, 180, and 240 min. This resulted in 17 levels, including the untreated control samples. The 5-hydroxymethylfurfural (HMF) content of the honeys was determined using the Winkler method. NIRS spectra were recorded using a handheld instrument. Data analysis was performed using ANOVA for the HMF content and multivariate analysis for the NIRS data. For the latter, PCA, PCA-LDA, and PLSR models were built (using the 1300–1600 nm spectral range) and the wavelengths presenting the greatest change induced by the perturbations of temperature and time intervals were collected systematically, based on the difference spectra and the weights of the models. The most contributing wavelengths were used to visualize the spectral pattern changes on the aquagrams in the specific water matrix coordinates. Our results showed that the heat treatment highly contributed to the formation of free or less bonded water, however, the changes in the spectral pattern highly depended on the crystallization phase and the honey type.
Phenolic Compounds in Food: Characterization and Health Benefits
Authors: Nardini Mirella
Published: January 2022

Oxidative stress is involved in the onset and development of several human diseases, such as cardiovascular diseases, diabetes, ageing, cancer, and neurodegenerative diseases [...]
A Chromo-Fluorogenic Naphthoquinolinedione-Based Probe for Dual Detection of Cu2+ and Its Use for Various Water Samples
Authors: Kumar Ashwani , Kumar Subodh , Chae Pil Seok
Published: January 2022

The presence of an abnormal amount of Cu2+ in the human body causes various health issues. In the current study, we synthesized a new naphthoquinolinedione-based probe (probe 1) to monitor Cu2+ in different water systems, such as tap water, lakes, and drain water. Two triazole units were introduced into the probe via a click reaction to increase the binding affinity to a metal ion. In day-light, probe 1 dissolved in a mixed solvent system (HEPES: EtOH = 1:4) showed a vivid color change from light greenish-yellow to pink in the presence of only Cu2+ among various metal ions. In addition, the green luminescence and fluorescence emission of the probe were effectively bleached out immediately after Cu2+ addition. The limit of detection (LOD) of the probe was 0.5 µM when a ratio-metric method was used for metal ion detection. The fluorescence titration data of the probe with Cu2+ showed a calculated LOD of 41.5 pM. Hence, probe 1 possesses the following dual response toward Cu2+ detection: color change and fluorescence quenching. Probe 1 was also useful for detecting Cu2+ spiked in tap/lake water as well as the cytoplasm of live HeLa cells. The current system was investigated using ultraviolet-visible and fluorescence spectroscopy as well as density functional theory calculations (DFT).
Surface Functionalization of Magnetite Nanoparticles with Multipotent Antioxidant as Potential Magnetic Nanoantioxidants and Antimicrobial Agents
Authors: Shah Syed Tawab , Chowdhury Zaira Zaman , Johan Mohd. Rafie Bin , Badruddin Irfan Anjum , Khaleed H. M. T. , Kamangar Sarfaraz , Alrobei Hussein
Published: January 2022

Functionalized magnetite nanoparticles (Fe3O4) were prepared using the coprecipitation method followed by functionalization with a multipotent antioxidant (MPAO). The MPAO was synthesized and analyzed using FTIR and NMR techniques. In this study, the functionalized nanoparticles (IONP@AO) were produced and evaluated using the FTIR, XRD, Raman, HRTEM, FESEM, VSM, and EDX techniques. The average determined particle size of IONP@AO was 10 nanometers. In addition, it demonstrated superparamagnetic properties. The magnitude of saturation magnetization value attained was 45 emu g−1. Virtual screenings of the MPAO’s potential bioactivities and safety profile were performed using PASS analysis and ADMET studies before the synthesis step. For the DPPH test, IONP@AO was found to have a four-fold greater ability to scavenge free radicals than unfunctional IONP. The antimicrobial properties of IONP@AO were also demonstrated against a variety of bacteria and fungi. The interaction of developed nanoantioxiants with biomolecules makes it a broad-spectrum candidate in biomedicine and nanomedicine.
Theoretical Study of the Geometry of Dibenzoazepine Analogues
Authors: Szymańska Małgorzata , Majerz Irena
Published: January 2022

The geometry of dibenzoazepine analogues—typical multifunctional drugs—was investigated to find the geometrical parameters sensitive to the substitution of the central seven-membered ring. Exploration of the crystal structure database (CSD) shows that the geometrical parameter sensitive to the substitution of the carbon atom distance of the central ring not included in the aromatic rings to the plane through the carbon atoms common for the central ring and the aromatic side rings. Presence of the double bond in the central ring was reflected in its partial aromaticity expressed by the HOMED parameter. Some derivatives of 5H-dibenzo[b,f]azepine with flat conformation of the central ring are characterized by mobility of the electron density comparable to the mobility in the aromatic side rings. Influence of the surrounding on the investigated compounds was confirmed by comparison of the optimized molecules and the molecules in the crystal state where the packing forces can influence the molecular geometry.
A Simple Route to Produce Highly Efficient Porous Carbons Recycled from Tea Waste for High-Performance Symmetric Supercapacitor Electrodes
Authors: Qu Xiaoxiao , Kang Weiwei , Lai Changwei , Zhang Chuanxiang , Hong Suck Won
Published: January 2022

High-performance porous carbons derived from tea waste were prepared by hydrothermal treatment, combined together with KOH activation. The heat-treatment-processed materials possess an abundant hierarchical structure, with a large specific surface of 2235 m2 g−1 and wetting-complemental hydrophilicity for electrolytes. In a two-electrode system, the porous carbon electrodes’ built-in supercapacitor exhibited a high specific capacitance of 256 F g−1 at 0.05 A g−1, an excellent capacitance retention of 95.4% after 10,000 cycles, and a low leakage current of 0.014 mA. In our work, the collective results present that the precursor crafted from the tea waste can be a promising strategy to prepare valuable electrodes for high-performance supercapacitors, which offers a practical strategy to recycle biowastes into manufactured materials in energy storage applications.
Phenylethyl Isothiocyanate: A Bioactive Agent for Gastrointestinal Health
Authors: Coscueta Ezequiel R. , Sousa Ana Sofia , Reis Celso A. , Pintado Maria Manuela
Published: January 2022

The incidence of gastrointestinal pathologies (cancer in particular) has increased progressively, with considerable morbidity and mortality, and a high economic impact on the healthcare system. The dietary intake of natural phytochemicals with certain bioactive properties has shown therapeutic and preventive effects on these pathologies. This includes the cruciferous vegetable derivative phenylethyl isothiocyanate (PEITC), a bioactive compound present in some vegetables, such as watercress. Notably, PEITC has antioxidant, anti-inflammatory, bactericidal, and anticarcinogenic properties. This review summarized the current knowledge on the role of PEITC as a potential natural nutraceutical or an adjuvant against oxidative/inflammatory-related disorders in the gastrointestinal tract. We also discussed the safe and recommended dose of PEITC. In addition, we established a framework to guide the research and development of sustainable methodologies for obtaining and stabilizing this natural molecule for industrial use. With PEITC, there is great potential to develop a viable strategy for preventing cancer and other associated diseases of the gastrointestinal tract. However, this topic still needs more scientific studies to help develop new PEITC products for the nutraceutical, pharmaceutical, or food industries.
Site Density Functional Theory and Structural Bioinformatics Analysis of the SARS-CoV Spike Protein and hACE2 Complex
Authors: Kumawat Nitesh , Tucs Andrejs , Bera Soumen , Chuev Gennady N. , Valiev Marat , Fedotova Marina V. , Kruchinin Sergey E. , Tsuda Koji , Sljoka Adnan , Chakraborty Amit
Published: January 2022

The entry of the SARS-CoV-2, a causative agent of COVID-19, into human host cells is mediated by the SARS-CoV-2 spike (S) glycoprotein, which critically depends on the formation of complexes involving the spike protein receptor-binding domain (RBD) and the human cellular membrane receptor angiotensin-converting enzyme 2 (hACE2). Using classical site density functional theory (SDFT) and structural bioinformatics methods, we investigate binding and conformational properties of these complexes and study the overlooked role of water-mediated interactions. Analysis of the three-dimensional reference interaction site model (3DRISM) of SDFT indicates that water mediated interactions in the form of additional water bridges strongly increases the binding between SARS-CoV-2 spike protein and hACE2 compared to SARS-CoV-1-hACE2 complex. By analyzing structures of SARS-CoV-2 and SARS-CoV-1, we find that the homotrimer SARS-CoV-2 S receptor-binding domain (RBD) has expanded in size, indicating large conformational change relative to SARS-CoV-1 S protein. Protomer with the up-conformational form of RBD, which binds with hACE2, exhibits stronger intermolecular interactions at the RBD-ACE2 interface, with differential distributions and the inclusion of specific H-bonds in the CoV-2 complex. Further interface analysis has shown that interfacial water promotes and stabilizes the formation of CoV-2/hACE2 complex. This interaction causes a significant structural rigidification of the spike protein, favoring proteolytic processing of the S protein for the fusion of the viral and cellular membrane. Moreover, conformational dynamics simulations of RBD motions in SARS-CoV-2 and SARS-CoV-1 point to the role in modification of the RBD dynamics and their impact on infectivity.
Computational Analysis Reveals Monomethylated Triazolopyrimidine as a Novel Inhibitor of SARS-CoV-2 RNA-Dependent RNA Polymerase (RdRp)
Authors: Karthic Anandakrishnan , Kesarwani Veerbhan , Singh Rahul Kunwar , Yadav Pavan Kumar , Chaturvedi Navaneet , Chauhan Pallavi , Yadav Brijesh Singh , Kushwaha Sandeep Kumar
Published: January 2022

The human population is still facing appalling conditions due to several outbreaks of Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) virus. The absence of specific drugs, appropriate vaccines for mutants, and knowledge of potential therapeutic agents makes this situation more difficult. Several 1, 2, 4-triazolo [1, 5-a] pyrimidine (TP)-derivative compounds were comprehensively studied for antiviral activities against RNA polymerase of HIV, HCV, and influenza viruses, and showed immense pharmacological interest. Therefore, TP-derivative compounds can be repurposed against the RNA-dependent RNA polymerase (RdRp) protein of SARS-CoV-2. In this study, a meta-analysis was performed to ensure the genomic variability and stability of the SARS-CoV-2 RdRp protein. The molecular docking of natural and synthetic TP compounds to RdRp and molecular dynamic (MD) simulations were performed to analyse the dynamic behaviour of TP compounds at the active site of the RdRp protein. TP compounds were also docked against other non-structural proteins (NSP1, NSP2, NSP3, NSP5, NSP8, NSP13, and NSP15) of SARS-CoV-2. Furthermore, the inhibition potential of TP compounds was compared with Remdesivir and Favipiravir drugs as a positive control. Additionally, TP compounds were analysed for inhibitory activity against SARS-CoV RdRp protein. This study demonstrates that TP analogues (monomethylated triazolopyrimidine and essramycin) represent potential lead molecules for designing an effective inhibitor to control viral replication. Furthermore, in vitro and in vivo studies will strengthen the use of these inhibitors as suitable drug candidates against SARS-CoV-2.
Acknowledgment to Reviewers of Methods and Protocols in 2021
Authors:   Methods and Protocols Editorial Office
Published: January 2022

Rigorous peer-reviews are the basis of high-quality academic publishing [...]
Mono-Doped and Co-Doped Nanostructured Hematite for Improved Photoelectrochemical Water Splitting
Authors: Nyarige Justine Sageka , Paradzah Alexander T. , Krüger Tjaart P. J. , Diale Mmantsae
Published: January 2022

In this study, zinc-doped (α-Fe2O3:Zn), silver-doped (α-Fe2O3:Ag) and zinc/silver co-doped hematite (α-Fe2O3:Zn/Ag) nanostructures were synthesized by spray pyrolysis. The synthesized nanostructures were used as photoanodes in the photoelectrochemical (PEC) cell for water-splitting. A significant improvement in photocurrent density of 0.470 mAcm−2 at 1.23 V vs. reversible hydrogen electrode (RHE) was recorded for α-Fe2O3:Zn/Ag. The α-Fe2O3:Ag, α-Fe2O3:Zn and pristine hematite samples produced photocurrent densities of 0.270, 0.160, and 0.033 mAcm−2, respectively. Mott–Schottky analysis showed that α-Fe2O3:Zn/Ag had the highest free carrier density of 8.75 × 1020 cm−3, while pristine α-Fe2O3, α-Fe2O3:Zn, α-Fe2O3:Ag had carrier densities of 1.57 × 1019, 5.63 × 1020, and 6.91 × 1020 cm−3, respectively. Electrochemical impedance spectra revealed a low impedance for α-Fe2O3:Zn/Ag. X-ray diffraction confirmed the rhombohedral corundum structure of hematite. Scanning electron microscopy micrographs, on the other hand, showed uniformly distributed grains with an average size of <30 nm. The films were absorbing in the visible region with an absorption onset ranging from 652 to 590 nm, corresponding to a bandgap range of 1.9 to 2.1 eV. Global analysis of ultrafast transient absorption spectroscopy data revealed four decay lifetimes, with a reduction in the electron-hole recombination rate of the doped samples on a timescale of tens of picoseconds.