bluuebunny/crossref_metadata_2025 huggingface dataset:
Average Daily Gain in Lambs Weaned at 60 Days of Age Is Correlated with Rumen and Rectum Microbiota
Authors: Yin Xuejiao , Duan Chunhui , Ji Shoukun , Tian Peizhi , Ju Sisi , Yan Hui , Zhang Yingjie , Liu Yueqin
Published: January 2023

Colonization of gastrointestinal microbiota in mammals during early life is vital to host health. The objective of this study was to investigate whether lambs with high and low ADG have a different rumen and rectum microbial community. Thus, we investigated potential relationships between rumen and rectum microbiota and average daily gain (ADG) in weaned lambs. Sixteen lambs with similar body weights (7.63 ± 1.18 kg) were selected at 30 days of age. At 60 days of age, lambs were weaned, and ADG was calculated from 60 to 90 days. Then, two groups were generated: higher ADG (HG, 134.17 ± 13.48 g/day) and lower ADG (LG, 47.50 ± 19.51 g/day). Microbiota was evaluated at 30, 60, and 90 days of age. The final live weight and ADG at 90 days of age was higher (p < 0.05) in the HG group compared to the LG group. The maturity of bacterial and fungal communities was increased (p < 0.05) in the HG group for the 30 days vs. 90 days comparison and 60 days vs. 90 days comparison. Linear discriminant analysis effect size (LEfSe) analysis revealed a total of 18 bacterial biomarkers that are ADG-specific in the rumen and 35 bacterial biomarkers in the rectum. Meanwhile, 15 fungal biomarkers were found in the rumen and 8 biomarkers were found in the rectum. Our findings indicated that ADG is related to the rumen and rectum microbiota in lambs.
Numerical Estimation of Shaft Stability and Surface Deformation Induced by Underground Mining Transferred from Open-Pit Mining in Jinfeng Gold Mine
Authors: Zhao Xingdong , Yu Wenlong , Zhao Yifan , Fu Shigen
Published: January 2023

In this study, a three-dimensional finite difference numerical model of the Jinfeng Gold Mine, including surface topography, ore body, shafts, and main faults, was built to estimate the shaft stability and surface deformation induced by underground mining transferred from open-pit mining. Satellite monitoring data of surface displacement at several points was used to calibrate the numerical model. The sequence of excavation and filling in the simulation was determined according to the mining schemes with appropriate simplification. The distribution of large deformations in simulation is consistent with the cracking areas on the slopes and surface. Besides, shaft deformation in the simulation is small, which is consistent with the reality that there are no large deformations of shafts in the underground mining activities above 30 m level. After the completion of simulated underground mining, the deformations of shafts and surface are generally far less than the critical deformation. Hence, we concluded that the shafts and surface of the Jinfeng Gold Mine can remain stable in the underground mining stage. Overall, the method in the study provides references for the estimation of shaft stability and surface deformation in the underground mining stage of mine transfer from open pit.
Editorial for Special Issue “3D/4D Geological Modeling for Mineral Exploration”
Authors: Wang Gongwen
Published: January 2023

With the development of high-precision geological observation technology, in situ mineral microanalysis technology, isotope geochemical analysis technology, deep geophysical exploration technology, deep drilling, real-time mining, remote sensing high-resolution hyperspectral image technology, and supercomputer and industrial intelligence, geoscience has entered an era of big data and artificial intelligence in the 21st century [...]
Thermal Maturity and Kerogen Type of Badenian Dispersed Organic Matter from the Getic Depression, Romania
Authors: Ghiran Maria Doina , Popa Mihai Emilian , Mariș Izabela , Predeanu Georgeta , Gheorghe Ștefania , Bălănescu Niculina Mihaela
Published: January 2023

The aim of this study is to evaluate the thermal maturity of Upper Badenian (Middle Miocene) petroleum source rocks of the Getic Depression, Romania, and to characterize the dispersed organic matter using organic petrography associated with Rock-Eval pyrolysis. A total of 33 core samples of Upper Badenian source rocks from the central–southern part of Getic Depression was studied. The results show that most samples with values of total organic carbon (TOC) < 1% wt.% have a limited potential of hydrocarbons (HC) generation, and 30% of samples with TOC < 1.82 wt.% and kerogen type III, presenting particularly gas generation potential. In three samples from the Bibești, Grădiște and Socu structures the kerogen type III-II was identified, indicating the capability of oil and gas generation. The Badenian source rocks are thermally immature, as few samples are in the pre-oil window, with values of vitrinite reflectance (VRo%) ranging between 0.41% and 0.55%, and the values of Tmax between 409 °C and 443 °C. Optical microscopy with reflected white light and fluorescence blue light was used for identification of terrigenous macerals (vitrinite, liptinite as, resinite, cutinite, sporinite, and inertinite) associated with marine liptinite macerals (telalginite and lamalginite) showing yellow and bright–yellow epifluorescence.
Development and Application of Ruthenium(II) and Iridium(III) Based Complexes for Anion Sensing
Authors: Rashid Ambreen , Mondal Sahidul , Ghosh Pradyut
Published: January 2023

Improvements in the design of receptors for the detection and quantification of anions are desirable and ongoing in the field of anion chemistry, and remarkable progress has been made in this direction. In this regard, the development of luminescent chemosensors for sensing anions is an imperative and demanding sub-area in supramolecular chemistry. This decade, in particular, witnessed advancements in chemosensors based on ruthenium and iridium complexes for anion sensing by virtue of their modular synthesis and rich chemical and photophysical properties, such as visible excitation wavelength, high quantum efficiency, high luminescence intensity, long lifetimes of phosphorescence, and large Stokes shifts, etc. Thus, this review aims to summarize the recent advances in the development of ruthenium(II) and iridium(III)-based complexes for their application as luminescent chemosensors for anion sensing. In addition, the focus was devoted to designing aspects of polypyridyl complexes of these two transition metals with different recognition motifs, which upon interacting with different inorganic anions, produces desirable quantifiable outputs.
Bioactive Peptide Discovery from Edible Insects for Potential Applications in Human Health and Agriculture
Authors: Quah Yixian , Tong Shi-Ruo , Bojarska Joanna , Giller Katrin , Tan Sheri-Ann , Ziora Zyta Maria , Esatbeyoglu Tuba , Chai Tsun-Thai
Published: January 2023

In the past decade, there has been fast-growing interest among researchers to discover bioactive peptides from edible insects and to evaluate their potential applications in the management of human, livestock, and plant health. This review summarizes current knowledge of insect-derived peptides and their potential role in tackling human health issues and solving agriculture problems by protecting crops and livestock against their pathogens. Numerous bioactive peptides have been identified from edible insect species, including peptides that were enzymatically liberated from insect proteins and endogenous peptides that occur naturally in insects. The peptides exhibited diverse bioactivities, encompassing antioxidant, anti-angiotensin-converting enzyme, anti-dipeptidyl peptidase-IV, anti-glucosidase, anti-lipase, anti-lipoxygenase, anti-cyclooxygenase, anti-obesity, and hepatoprotective activities. Such findings point to their potential contribution to solving human health problems related to inflammation, free radical damage, diabetes, hypertension, and liver damage, among others. Although most of the experiments were performed in vitro, evidence for the in vivo efficacy of some peptides is emerging. Evidence of the protective effects of insect-derived endogenous antimicrobial peptides in combating farm animal and plant pathogens is available. The ability of insect-derived endogenous neuropeptides to protect plants against herbivorous insects has been demonstrated as well. Nevertheless, the potency of peptides identified from insect protein hydrolysates in modulating livestock and plant health remains a knowledge gap to be filled.
Antibacterial Activity of Peptide Derivatives of Phosphinothricin against Multidrug-Resistant Klebsiella pneumoniae
Authors: Demiankova Marija V. , Giovannercole Fabio , Khomutov Maxim A. , Salikhov Arthur I. , Onillon Laura , Valuev-Elliston Vladimir T. , Vasilieva Byazilya F. , Khurs Elena N. , Gabrielyan Nina I. , Kochetkov Sergey N. , Efremenkova Olga V. , De Biase Daniela , Khomutov Alex R.
Published: January 2023

The fast spread of bacteria that are resistant to many classes of antibiotics (multidrug resistant) is a global threat to human and animal health with a worrisome scenario ahead. Novel therapeutical strategies are of crucial importance to combat this phenomenon. For this purpose, we investigated the antimicrobial properties of the naturally occurring tripeptide Bialaphos and a dipeptide L-leucyl-L-phosphinoithricin, the synthesis and diastereomers separation of which are herein described. We demonstrate that these compounds are effective on clinical isolates of the human pathogen Klebsiella pneumoniae, causing hospital-acquired and community-acquired infections. The tested isolates were remarkable for their resistance to more than 20 commercial antibiotics of different classes. Based on previous literature data and our experiments consisting of glutamine supplementation, we suggest that both compounds release phosphinothricin—a well-known nanomolar inhibitor of glutamine synthetase—after their penetration in the bacterial cells; and, in this way, exert their antibacterial effect by negatively affecting nitrogen assimilation in this pathogen.
Postbiotics Derived from L. paracasei ET-22 Inhibit the Formation of S. mutans Biofilms and Bioactive Substances: An Analysis
Authors: Zhao Zhi , Wu Jianmin , Sun Zhe , Fan Jinbo , Liu Fudong , Zhao Wen , Liu Wei-Hsien , Zhang Ming , Hung Wei-Lian
Published: January 2023

Globally, dental caries is one of the most common non-communicable diseases for patients of all ages; Streptococcus mutans (S. mutans) is its principal pathogen. Lactobacillus paracasei (L. paracasei) shows excellent anti-pathogens and immune-regulation functions in the host. The aim of this study is to evaluate the effects of L. paracasei ET-22 on the formation of S. mutans biofilms. The living bacteria, heat-killed bacteria, and secretions of L. paracasei ET-22 were prepared using the same number of bacteria. In vitro, they were added into artificial-saliva medium, and used to coculture with the S. mutans. Results showed that the living bacteria and secretions of L. paracasei ET-22 inhibited biofilm-growth, the synthesis of water-soluble polysaccharide and water-insoluble polysaccharide, and virulence-gene-expression levels related to the formation of S. mutans biofilms. Surprisingly, the heat-killed L. paracasei ET-22, which is a postbiotic, also showed a similar regulation function. Non-targeted metabonomics technology was used to identify multiple potential active-substances in the postbiotics of L. paracasei ET-22 that inhibit the formation of S. mutans biofilms, including phenyllactic acid, zidovudine monophosphate, and citrulline. In conclusion, live bacteria and its postbiotics of L. paracasei ET-22 all have inhibitory effects on the formation of S. mutans biofilm. The postbiotics of L. paracasei ET-22 may be a promising biological anticariogenic-agent.
Alkaloid Profile in Wild Autumn-Flowering Daffodils and Their Acetylcholinesterase Inhibitory Activity
Authors: Lisa-Molina Julia , Gómez-Murillo Pedro , Arellano-Martín Irene , Jiménez Carles , Rodríguez-Escobar María L. , Tallini Luciana R. , Viladomat Francesc , Torras-Claveria Laura , Bastida Jaume
Published: January 2023

Amaryllidaceae alkaloids are secondary metabolites with interesting medicinal properties. Almost every Narcissus species can synthesize them and constitute an excellent source for their isolation and study. Several Amaryllidaceae alkaloids have shown acetylcholinesterase inhibitory activities and are a promising tool for treating cholinergic disorders such as Alzheimer’s disease (AD). Indeed, three of the four palliative treatments approved for AD are acetylcholinesterase (AChE) inhibitors and one of them, galanthamine, is an Amaryllidaceae alkaloid itself. This molecule is currently isolated from natural sources. However, its production is insufficient to supply the increasing demand for the active principle. Our main aim is to discover tools to improve galanthamine production and to prospect for potential new and more efficient drugs for AD treatment. Furthermore, we seek to broaden the knowledge of plants of the genus Narcissus from a chemotaxonomic perspective. Hence, in this study, we evaluate the alkaloid content through GC–MS and the AChE inhibitory activity of ten autumn-flowering Narcissus, which have been less studied than their spring-flowering counterparts. A total of thirty Amaryllidaceae alkaloids have been found, twenty-eight properly identified. Two Narcissus contained galanthamine, and seven were able to inhibit AChE.
Semisynthetic Sesquiterpene Lactones Generated by the Sensibility of Glaucolide B to Lewis and Brønsted–Lowry Acids and Bases: Cytotoxicity and Anti-Inflammatory Activities
Authors: da Silva Layzon A. Lemos , Sandjo Louis P. , Assunção Laura S. , Prigol Anne N. , de Siqueira Carolina D. , Creczynski-Pasa Tânia B. , Scotti Marcus T. , Scotti Luciana , Filippin-Monteiro Fabíola B. , Biavatti Maique W.
Published: January 2023

Sesquiterpene lactone (SL) subtypes including hirsutinolide and cadinanolide have a controversial genesis. Metabolites of these classes are either described as natural products or as artifacts produced via the influence of solvents, chromatographic mobile phases, and adsorbents used in phytochemical studies. Based on this divergence, and to better understand the sensibility of these metabolites, different pH conditions were used to prepare semisynthetic SLs and evaluate the anti-inflammatory and antiproliferative activities. Therefore, glaucolide B (1) was treated with various Brønsted–Lowry and Lewis acids and bases—the same approach was applied to some of its derivatives—allowing us to obtain 14 semisynthetic SL derivatives, 10 of which are hereby reported for the first time. Hirsutinolide derivatives 7a (CC50 = 5.0 µM; SI = 2.5) and 7b (CC50 = 11.2 µM; SI = 2.5) and the germacranolide derivative 8a (CC50 = 3.1 µM; SI = 3.0) revealed significant cytotoxic activity and selectivity against human melanoma SK-MEL-28 cells when compared with that against non-tumoral HUVEC cells. Additionally, compounds 7a and 7c.1 showed strongly reduced interleukin-6 (IL-6) and nitrite (NOx) release in pre-treated M1 macrophages J774A.1 when stimulated with lipopolysaccharide. Despite the fact that hirsutinolide and cadinanolide SLs may be produced via plant metabolism, this study shows that acidic and alkaline extraction and solid-phase purification processes can promote their formation.
Identification of Unstable Ellagitannin Metabolites in the Leaves of Quercus dentata by Chemical Derivatization
Authors: Liu Zhang-Bin , Matsuo Yosuke , Saito Yoshinori , Huang Yong-Lin , Li Dian-Peng , Tanaka Takashi
Published: January 2023

The identification of unstable metabolites of ellagitannins having ortho-quinone structures or reactive carbonyl groups is important to clarify the biosynthesis and degradation of ellagitannins. Our previous studies on the degradation of vescalagin, a major ellagitannin of oak young leaves, suggested that the initial step of the degradation is regioselective oxidation to generate a putative quinone intermediate. However, this intermediate has not been identified yet. In this study, young leaves of Quercus dentata were extracted with 80% acetonitrile containing 1,2-phenylenediamine to trap unstable ortho-quinone metabolites, and subsequent chromatographic separation afforded a phenazine derivative of the elusive quinone intermediate of vescalagin. In addition, phenylenediamine adducts of liquidambin and dehydroascorbic acid were obtained, which is significant because liquidambin is a possible biogenetic precursor of C-glycosidic ellagitannins and ascorbic acid participates in the production of another C-glycosidic ellagitannin in matured oak leaves.
Rare Missense Variants of the Human β4 Subunit Alter Nicotinic α3β4 Receptor Plasma Membrane Localisation
Authors: Colombo Sara Francesca , Galli Cecilia , Crespi Arianna , Renzi Massimiliano , Gotti Cecilia
Published: January 2023

α3β4 nicotinic acetylcholine receptors (nARs) are pentameric ligand-gated cation channels that function in peripheral tissue and in the peripheral and central nervous systems, where they are critical mediators of ganglionic synaptic transmission and modulators of reward-related behaviours. In the pentamer, two α3β4 subunit couples provide ligand-binding sites, and the fifth single (accessory) subunit (α3 or β4) regulates receptor trafficking from the endoplasmic reticulum to the cell surface. A number of rare missense variants of the human β4 subunit have recently been linked to nicotine dependence and/or sporadic amyotrophic lateral sclerosis, and altered responses to nicotine have been reported for these variants; however, it is unknown whether the effects of mutations depend on the subunit within the ligand-binding couples and/or on the fifth subunit. Here, by expressing single populations of pentameric receptors with fixed stoichiometry in cultured cells, we investigated the effect of β4 variants in the fifth position on the assembly and surface exposure of α3β4 nAChRs. The results demonstrate that the missense mutations in the accessory subunit alone, despite not affecting the assembly of α3β4 receptors, alter their trafficking and surface localisation. Thus, altered trafficking of an otherwise functional nAChR may underlie the pathogenic effects of these mutations.
Structure and Conformational Mobility of OLED-Relevant 1,3,5-Triazine Derivatives
Authors: Dobrikov Georgi M. , Nikolova Yana , Slavchev Ivaylo , Dangalov Miroslav , Deneva Vera , Antonov Liudmil , Vassilev Nikolay G.
Published: January 2023

A series of OLED-relevant compounds, consisting of 1,3,5-triazine core linked to various aromatic arms by amino group, has been synthesized and characterized. The studied compounds exist in solution as a mixture of two conformers, a symmetric propeller and asymmetric conformer, in which one of the aromatic arms is rotated around the C-N bond. At temperatures below −40 °C, the VT NMR spectra in DMF-d7 are in a slow exchange regime, and the signals of two conformers can be elucidated. At temperatures above 100 °C, the VT NMR spectra in DMSO-d6 are in a fast exchange regime, and the averaged spectra can be measured. The ratio of symmetric and asymmetric conformers in DMF-d7 varies from 14:86 to 50:50 depending on the substituents. The rotational barriers of symmetric and asymmetric conformers in DMF-d7 were measured for all compounds and are in the interval from 11.7 to 14.7 kcal/mol. The ground-state energy landscapes of the studied compounds, obtained by DFT calculations, show good agreement with the experimental rotational barriers. The DFT calculations reveal that the observed chemical exchange occurs by the rotation around the C(1,3,5-triazine)-N bond. Although some of the compounds are potentially tautomeric, the measured absorption and emission spectra do not indicate proton transfer neither in the ground nor in the excited state.
A Novel Photoluminescent Ag/Cu Cluster Exhibits a Chromic Photoluminescence Response towards Volatile Organic Vapors
Authors: Yang Wei , Hu Shengnan , Wang Yuwei , Yan Sisi , Cao Xiang-Qian , Li Hong-Xi , Young David James , Ren Zhi-Gang
Published: January 2023

A new Ag/Cu bimetallic cluster [Ag10Cu6(bdppthi)2(C≡CPh)12(EtOH)2](ClO4)4 (1, bdppthi = N,N′-bis(diphenylphosphanylmethyl)-tetrahydroimidazole) exhibited strong phosphorescent (PL) emission at 644 nm upon excitation at 400 nm. Removal of the coordinated EtOH molecules in 1 resulted in derivative 1a, which exhibited significant red-shifted emission at 678 nm. The structure and PL of 1 was restored on exposure to EtOH vapor. Cluster 1a also exhibited a vapor-chromic PL response towards other common organic solvent vapors including acetone, MeOH and MeCN. A PMMA film of 1a was developed as a reusable visible sensor for MeCN.
Steviol Glycosides from Stevia rebaudiana: An Updated Overview of Their Sweetening Activity, Pharmacological Properties, and Safety Aspects
Authors: Orellana-Paucar Adriana Monserrath
Published: January 2023

This literature-based review synthesizes the available scientific information about steviol glycosides as natural sweeteners and molecules with therapeutic potential. In addition, it discusses the safety concerns regarding human consumption. Steviol glycosides exhibit a superior sweetener proficiency to that of sucrose and are noncaloric, noncariogenic, and nonfermentative. Scientific evidence encourages stevioside and rebaudioside A as sweetener alternatives to sucrose and supports their use based on their absences of harmful effects on human health. Moreover, these active compounds isolated from Stevia rebaudiana possess interesting medicinal activities, including antidiabetic, antihypertensive, anti-inflammatory, antioxidant, anticancer, and antidiarrheal activity. The described bioactivities of steviol glycosides deserve special attention based on their dose dependence and specific pathological situations. Further clinical research is needed to understand underlying mechanisms of action, therapeutic indexes, and pharmacological applications.
Electrochemical Nanosensors for Sensitization of Sweat Metabolites: From Concept Mapping to Personalized Health Monitoring
Authors: Das Riyanka , Nag Somrita , Banerjee Priyabrata
Published: January 2023

Sweat contains a broad range of important biomarkers, which may be beneficial for acquiring non-invasive biochemical information on human health status. Therefore, highly selective and sensitive electrochemical nanosensors for the non-invasive detection of sweat metabolites have turned into a flourishing contender in the frontier of disease diagnosis. A large surface area, excellent electrocatalytic behavior and conductive properties make nanomaterials promising sensor materials for target-specific detection. Carbon-based nanomaterials (e.g., CNT, carbon quantum dots, and graphene), noble metals (e.g., Au and Pt), and metal oxide nanomaterials (e.g., ZnO, MnO2, and NiO) are widely used for modifying the working electrodes of electrochemical sensors, which may then be further functionalized with requisite enzymes for targeted detection. In the present review, recent developments (2018–2022) of electrochemical nanosensors by both enzymatic as well as non-enzymatic sensors for the effectual detection of sweat metabolites (e.g., glucose, ascorbic acid, lactate, urea/uric acid, ethanol and drug metabolites) have been comprehensively reviewed. Along with this, electrochemical sensing principles, including potentiometry, amperometry, CV, DPV, SWV and EIS have been briefly presented in the present review for a conceptual understanding of the sensing mechanisms. The detection thresholds (in the range of mM–nM), sensitivities, linear dynamic ranges and sensing modalities have also been properly addressed for a systematic understanding of the judicious design of more effective sensors. One step ahead, in the present review, current trends of flexible wearable electrochemical sensors in the form of eyeglasses, tattoos, gloves, patches, headbands, wrist bands, etc., have also been briefly summarized, which are beneficial for on-body in situ measurement of the targeted sweat metabolites. On-body monitoring of sweat metabolites via wireless data transmission has also been addressed. Finally, the gaps in the ongoing research endeavors, unmet challenges, outlooks and future prospects have also been discussed for the development of advanced non-invasive self-health-care-monitoring devices in the near future.
A Concise Synthesis of Pyrrole-Based Drug Candidates from α-Hydroxyketones, 3-Oxobutanenitrile, and Anilines
Authors: Xia Mengxin , Santoso Mardi , Moussa Ziad , Judeh Zaher M. A.
Published: January 2023

A simple and concise three-component synthesis of a key pyrrole framework was developed from the reaction between α-hydroxyketones, oxoacetonitriles, and anilines. The synthesis was used to obtain several pyrrole-based drug candidates, including COX-2 selective NSAID, antituberculosis lead candidates BM212, BM521, and BM533, as well as several analogues. This route has potential to obtain diverse libraries of these pyrrole candidates in a concise manner to develop optimum lead compounds.
Design, Synthesis, and Antiproliferative Activity of New 5-Chloro-indole-2-carboxylate and Pyrrolo[3,4-b]indol-3-one Derivatives as Potent Inhibitors of EGFRT790M/BRAFV600E Pathways
Authors: Al-Wahaibi Lamya H. , Mohammed Anber F. , Abdelrahman Mostafa H. , Trembleau Laurent , Youssif Bahaa G. M.
Published: January 2023

Mutant EGFR/BRAF pathways are thought to be crucial targets for the development of anticancer drugs since they are over-activated in several malignancies. We present here the development of a novel series of 5-chloro-indole-2-carboxylate 3a–e, 4a–c and pyrrolo[3,4-b]indol-3-ones 5a–c derivatives as potent inhibitors of mutant EGFR/BRAF pathways with antiproliferative activity. The cell viability assay results of 3a–e, 4a–c, and 5a–c revealed that none of the compounds tested were cytotoxic, and that the majority of those tested at 50 µM had cell viability levels greater than 87%. Compounds 3a–e, 4a–c, and 5a–c had significant antiproliferative activity with GI50 values ranging from 29 nM to 78 nM, with 3a–e outperforming 4a–c and 5a–c in their inhibitory actions against the tested cancer cell lines. Compounds 3a–e were tested for EGFR inhibition, with IC50 values ranging from 68 nM to 89 nM. The most potent derivative was found to be the m-piperidinyl derivative 3e (R = m-piperidin-1-yl), with an IC50 value of 68 nM, which was 1.2-fold more potent than erlotinib (IC50 = 80 nM). Interestingly, all the tested compounds 3a–e had higher anti-BRAFV600E activity than the reference erlotinib but were less potent than vemurafenib, with compound 3e having the most potent activity. Moreover, compounds 3b and 3e showed an 8-fold selectivity index toward EGFRT790M protein over wild-type. Additionally, molecular docking of 3a and 3b against BRAFV600E and EGFRT790M enzymes revealed high binding affinity and active site interactions compared to the co-crystalized ligands. The pharmacokinetics properties (ADME) of 3a–e revealed safety and good pharmacokinetic profile.
Synthesis of Iron on Carbon Foam for Use in the Removal of Phenol from Aqueous Solutions
Authors: Khumalo Siphesihle Praise-God , Lokhat David , Anwar Chante Jasmine-Tre , Reddy Huvin
Published: January 2023

The potential use of magnetic nanopowder for phenol adsorption mobilised on natural grain carbon foam from an aqueous solution was studied. Phenolic compounds are priority pollutants with high toxicity even at low concentrations. A magnetic nanopowder was synthesised by dissolving an iron sponge in nitric acid to produce iron nitrate, which was added to a natural grain mixture with flour as the main ingredient. The synthesised carbon foam was investigated for the effects of initial concentration, time, and TEM (transmission electron microscopy) characterisation. The phenol adsorption increased as the iron content of the carbon foam and the initial concentration increased. A kinetic study showed that the phenol adsorption data adequately covered all the carbon foam samples tested using an equation corresponding to a pseudo-first order chemical reaction. The Freundlich, Langmuir, and Temkin equations were tested for modelling the adsorption isotherms at equilibrium, and it was concluded that the Temkin model fit the experimental data adequately. Due to its exceptional physical and chemical properties, carbon magnetic nanopowder is regarded as an outstanding pollutant absorber in environmental investigations. R2 values derived from the pseudo-first-order model exceed 0.99. R2 > 0.94 indicates that the Freundlich isotherm provides the best fit to the equilibrium data.
UHPLC-MS Phytochemical Profiling and Insight into Bioactivity of Rabelera holostea (Greater Stitchwort) Extract
Authors: Katanić Stanković Jelena S. , Đorović Jovanović Jelena , Mišić Danijela , Gašić Uroš , Nikles Stefanie , Marković Zoran , Bauer Rudolf
Published: January 2023

Rabelera holostea (L.) M. T. Sharples & E. A. Tripp (Greater Stitchwort), formerly known as Stellaria holostea L., is widespread in the warm temperate areas of Europe and Western Asia, the Caucasus region, as well as in some countries of North Africa. Nowadays it is considered as a weed, but earlier it was often used raw in salads or for the treatment of various inflammatory disorders. The goal of this study was to determine the constituents of the methanol extract of R. holostea aerial parts and its biological potential in terms of antioxidant, antimicrobial, and anti-inflammatory properties. Until now, the constituents and biological activities of this plant were not reported in detail. A comprehensive phytochemical profiling of the extract has shown that phenolic acids, such as ferulic, chlorogenic, and p-coumaric acid, flavonoids and flavonoid glucosides, such as chrysoeriol, rutin, and naringin, are the most abundant compounds. The antioxidant activity of R. holostea extract towards DPPH and ABTS radicals, but also the total antioxidant capacity and the inhibition of lipid peroxidation were moderate. The antimicrobial potential was pronounced mostly towards some fungi such as F. oxysporum (MIC 1.25 mg/mL), whereas the capacity of R. holostea to affect the growth of bacteria was much less pronounced. R. holostea extract was most inclined to anti-inflammatory activity. At a concentration of 50 µg/mL, it significantly inhibited both cyclooxygenase enzymes (COX-1 and COX-2) by 71.24% and 72.83%, respectively. Molecular docking studies indicated that chlorogenic acid and chrysoeriol are the main contributors to COX-1 and COX-2 inhibitory activity.
GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems
Authors: Kumar Anshuman , Arantes Pablo R. , Saha Aakash , Palermo Giulia , Wong Bryan M.
Published: January 2023

Metadynamics calculations of large chemical systems with ab initio methods are computationally prohibitive due to the extensive sampling required to simulate the large degrees of freedom in these systems. To address this computational bottleneck, we utilized a GPU-enhanced density functional tight binding (DFTB) approach on a massively parallelized cloud computing platform to efficiently calculate the thermodynamics and metadynamics of biochemical systems. To first validate our approach, we calculated the free-energy surfaces of alanine dipeptide and showed that our GPU-enhanced DFTB calculations qualitatively agree with computationally-intensive hybrid DFT benchmarks, whereas classical force fields give significant errors. Most importantly, we show that our GPU-accelerated DFTB calculations are significantly faster than previous approaches by up to two orders of magnitude. To further extend our GPU-enhanced DFTB approach, we also carried out a 10 ns metadynamics simulation of remdesivir, which is prohibitively out of reach for routine DFT-based metadynamics calculations. We find that the free-energy surfaces of remdesivir obtained from DFTB and classical force fields differ significantly, where the latter overestimates the internal energy contribution of high free-energy states. Taken together, our benchmark tests, analyses, and extensions to large biochemical systems highlight the use of GPU-enhanced DFTB simulations for efficiently predicting the free-energy surfaces/thermodynamics of large biochemical systems.
Dynamic Interfacial Tensions of Surfactant and Polymer Solutions Related to High-Temperature and High-Salinity Reservoir
Authors: Cui Xiang-Long , Pan Yi , Hu Fu-Tang , Han Lu , Zhu Xiu-Yu , Zhang Lei , Zhou Zhao-Hui , Li Gen , Ma Gui-Yang , Zhang Lu
Published: January 2023

Betaine is a new surfactant with good application prospects in high-temperature and high-salinity reservoirs. The interfacial properties of two kinds of betaine mixtures with a good synergistic effect were evaluated in this paper. On this basis, the effects of temperature-resistant, salt-resistant polymers with different contents of 2-acrylamide-2-methylpropanesulfonic acid (AMPS) on dynamic interfacial tensions (IFTs) against n-alkanes and crude oil were studied. The experimental results show that the IFTs between betaine ASB and n-alkanes can be reduced to ultra-low values by compounding with anionic surfactant petroleum sulfonate (PS) and extended anionic surfactant alkoxyethylene carboxylate (AEC), respectively. ASB@AEC is very oil-soluble with nmin value ≥14, and ASB@PS is relatively water-soluble with nmin value of 10. The water solubility of both ASB@PS and ASB@AEC is enhanced by the addition of water-soluble polymers. The HLB of the ASB@AEC solution becomes better against crude oil after the addition of polymers, and the IFT decreases to an ultra-low value as a result. On the contrary, the antagonistic effect in reducing the IFT can be observed for ASB@PS in the same case. In a word, polymers affect the IFTs of surfactant solutions by regulating the HLB.
Demulsifier-Inspired Superhydrophilic/Underwater Superoleophobic Membrane Modified with Polyoxypropylene Polyoxyethylene Block Polymer for Enhanced Oil/Water Separation Properties
Authors: Zhang Mengmeng , Wang Mingxia , Chen Junwei , Dong Linfang , Tian Yuqin , Cui Zhenyu , Li Jianxin , He Benqiao , Yan Feng
Published: January 2023

Demulsifiers are considered the key materials for oil/water separation. Various works in recent years have shown that demulsifiers with polyoxypropylen epolyoxyethylene branched structures possess better demulsification effects. In this work, inspired by the chemical structure of demulsifiers, a novel superhydrophilic/underwater superoleophobic membrane modified with a polyoxypropylene polyoxyethylene block polymer was fabricated for enhanced separation of O/W emulsion. First, a typical polyoxypropylene polyoxyethylene triblock polymer (Pluronic F127) was grafted onto the poly styrene-maleic anhydride (SMA). Then, the Pluronic F127-grafted SMA (abbreviated as F127@SMA) was blended with polyvinylidene fluoride (PVDF) for the preparation of the F127@SMA/PVDF ultrafiltration membrane. The obtained F127@SMA/PVDF ultrafiltration membrane displayed superhydrophilic/underwater superoleophobic properties, with a water contact angle of 0° and an underwater oil contact angle (UOCA) higher than 150° for various oils. Moreover, it had excellent separation efficiency for SDS-stabilized emulsions, even when the oil being emulsified was crude oil. The oil removal efficiency was greater than 99.1%, and the flux was up to 272.4 L·m−2·h−1. Most importantly, the proposed F127@SMA/PVDF membrane also exhibited outstanding reusability and long-term stability. Its UOCA remained higher than 150° in harsh acidic, alkaline, and high-salt circumstances. Overall, the present work proposed an environmentally friendly and convenient approach for the development of practical oil/water separation membranes.
Role of Nanomedicine-Based Therapeutics in the Treatment of CNS Disorders
Authors: Guo Zi-Hua , Khattak Saadullah , Rauf Mohd Ahmar , Ansari Mohammad Azam , Alomary Mohammad N. , Razak Sufyan , Yang Chang-Yong , Wu Dong-Dong , Ji Xin-Ying
Published: January 2023

Central nervous system disorders, especially neurodegenerative diseases, are a public health priority and demand a strong scientific response. Various therapy procedures have been used in the past, but their therapeutic value has been insufficient. The blood–brain barrier (BBB) and the blood–cerebrospinal fluid barrier is two of the barriers that protect the central nervous system (CNS), but are the main barriers to medicine delivery into the CNS for treating CNS disorders, such as brain tumors, Parkinson’s disease, Alzheimer’s disease, and Huntington’s disease. Nanotechnology-based medicinal approaches deliver valuable cargos targeting molecular and cellular processes with greater safety, efficacy, and specificity than traditional approaches. CNS diseases include a wide range of brain ailments connected to short- and long-term disability. They affect millions of people worldwide and are anticipated to become more common in the coming years. Nanotechnology-based brain therapy could solve the BBB problem. This review analyzes nanomedicine’s role in medication delivery; immunotherapy, chemotherapy, and gene therapy are combined with nanomedicines to treat CNS disorders. We also evaluated nanotechnology-based approaches for CNS disease amelioration, with the intention of stimulating the immune system by delivering medications across the BBB.
IR Spectroscopic Degradation Study of Thin Organometal Halide Perovskite Films
Authors: Yerezhep Darkhan , Omarova Zhansaya , Aldiyarov Abdurakhman , Shinbayeva Ainura , Tokmoldin Nurlan
Published: January 2023

The advantages of IR spectroscopy include relatively fast analysis and sensitivity, which facilitate its wide application in the pharmaceutical, chemical and polymer sectors. Thus, IR spectroscopy provides an excellent opportunity to monitor the degradation and concomitant evolution of the molecular structure within a perovskite layer. As is well-known, one of the main limitations preventing the industrialization of perovskite solar cells is the relatively low resistance to various degradation factors. The aim of this work was to study the degradation of the surface of a perovskite thin film CH3NH3PbI3-xClx caused by atmosphere and light. To study the surface of CH3NH3PbI3-xClx, a scanning electron microscope, infrared (IR) spectroscopy and optical absorption were used. It is shown that the degradation of the functional layer of perovskite proceeds differently depending on the acting factor present in the surrounding atmosphere, whilst the chemical bonds are maintained within the perovskite crystal structure under nitrogen. However, when exposed to an ambient atmosphere, an expansion of the NH3+ band is observed, which is accompanied by a shift in the N–H stretching mode toward higher frequencies; this can be explained by the degradation of the perovskite surface due to hydration. This paper shows that the dissociation of H2O molecules under the influence of sunlight can adversely affect the efficiency and stability of the absorbing layer. This work presents an approach to the study of perovskite structural stability with the aim of developing alternative concepts to the fabrication of stable and sustainable perovskite solar cells.
The Study of a Novel Paeoniflorin-Converting Enzyme from Cunninghamella blakesleeana
Authors: Ye Yiheng , Pei Hairun , Cao Xueli , Liu Xueying , Li Zhanghan , Wang Biying , Pan Yan , Zheng Jimin
Published: January 2023

Paeoniflorin is a glycoside compound found in Paeonia lactiflora Pall that is used in traditional herbal medicine and shows various protective effects on the cardio-cerebral vascular system. It has been reported that the pharmacological effects of paeoniflorin might be generated by its metabolites. However, the bioavailability of paeoniflorin by oral administration is low, which greatly limits its clinical application. In this paper, a paeoniflorin-converting enzyme gene (G6046, GenBank accession numbers: OP856858) from Cunninghamella blakesleeana (AS 3.970) was identified by comparative analysis between MS analysis and transcriptomics. The expression, purification, enzyme activity, and structure of the conversion products produced by this paeoniflorin-converting enzyme were studied. The optimal conditions for the enzymatic activity were found to be pH 9, 45 °C, resulting in a specific enzyme activity of 14.56 U/mg. The products were separated and purified by high-performance counter-current chromatography (HPCCC). Two main components were isolated and identified, 2-amino-2-p-hydroxymethyl-methyl alcohol-benzoate (tirs-benzoate) and 1-benzoyloxy-2,3-propanediol (1-benzoyloxypropane-2,3-diol), via UPLC-Q-TOF-MS and NMR. Additionally, paeoniflorin demonstrated the ability to metabolize into benzoic acid via G6046 enzyme, which might exert antidepressant effects through the blood–brain barrier into the brain.
Method Validation for Multi-Pesticide Residue Determination in Chrysanthemum
Authors: Wang Xinru , Wang Zihan , Yu Jiawei , Wu Luchao , Zhang Xinzhong , Luo Fengjian , Chen Zongmao , Zhou Li
Published: January 2023

The chrysanthemum can be consumed in various forms, representing the “integration of medicine and food”. Quantitative analysis of multi-pesticide residues in chrysanthemum matrices is therefore crucial for both product-safety assurance and consumer-risk evaluation. In the present study, a simple and effective method was developed for simultaneously detecting 15 pesticides frequently used in chrysanthemum cultivation in three matrices, including fresh flowers, dry chrysanthemum tea, and infusions. The calibration curves for the pesticides were linear in the 0.01–1 mg kg−1 range, with correlation coefficients greater than 0.99. The limits of quantification (LOQs) for fresh flowers, dry chrysanthemum tea, and infusions were 0.01–0.05 mg kg−1, 0.05 mg kg−1, and 0.001–0.005 mg L−1, respectively. In all selected matrices, satisfactory accuracy and precision were achieved, with recoveries ranging from 75.7 to 118.2% and relative standard deviations (RSDs) less than 20%. The validated method was then used to routinely monitor pesticide residues in 50 commercial chrysanthemum-tea samples. As a result, 56% of samples were detected with 5–13 pesticides. This research presents a method for the efficient analysis of multi-pesticide residues in chrysanthemum matrices.
Unveiling the Efficacy of Sesquiterpenes from Marine Sponge Dactylospongia elegans in Inhibiting Dihydrofolate Reductase Using Docking and Molecular Dynamic Studies
Authors: Omar Abdelsattar M. , Mohammad Khadijah A. , Sindi Ikhlas A. , Mohamed Gamal A. , Ibrahim Sabrin R. M.
Published: January 2023

Dihydrofolate reductase (DHFR) is a crucial enzyme that maintains the levels of 5,6,7,8-tetrahydrofolate (THF) required for the biological synthesis of the building blocks of DNA, RNA, and proteins. Over-activation of DHFR results in the progression of multiple pathological conditions such as cancer, bacterial infection, and inflammation. Therefore, DHFR inhibition plays a major role in treating these illnesses. Sesquiterpenes of various types are prime metabolites derived from the marine sponge Dactylospongia elegans and have demonstrated antitumor, anti-inflammation, and antibacterial capacities. Here, we investigated the in silico potential inhibitory effects of 87 D. elegans metabolites on DHFR and predicted their ADMET properties. Compounds were prepared computationally for molecular docking into the selected crystal structure of DHFR (PDB: 1KMV). The docking scores of metabolites 34, 28, and 44 were the highest among this series (gscore values of −12.431, −11.502, and −10.62 kcal/mol, respectively), even above the co-crystallized inhibitor SRI-9662 score (−10.432 kcal/mol). The binding affinity and protein stability of these top three scored compounds were further estimated using molecular dynamic simulation. Compounds 34, 28, and 44 revealed high binding affinity to the enzyme and could be possible leads for DHFR inhibitors; however, further in vitro and in vivo investigations are required to validate their potential.
A Review of Fibraurea tinctoria and Its Component, Berberine, as an Antidiabetic and Antioxidant
Authors: Purwaningsih Indah , Maksum Iman Permana , Sumiarsa Dadan , Sriwidodo Sriwidodo
Published: January 2023

Diabetes mellitus is a group of metabolic disorders characterized by hyperglycemia caused by resistance to insulin action, inadequate insulin secretion, or excessive glucagon production. Numerous studies have linked diabetes mellitus and oxidative stress. People with diabetes usually exhibit high oxidative stress due to persistent and chronic hyperglycemia, which impairs the activity of the antioxidant defense system and promotes the formation of free radicals. Recently, several studies have focused on exploring natural antioxidants to improve diabetes mellitus. Fibraurea tinctoria has long been known as the native Borneo used in traditional medicine to treat diabetes. Taxonomically, this plant is part of the Menispermaceae family, widely known for producing various alkaloids. Among them are protoberberine alkaloids such as berberine. Berberine is an isoquinoline alkaloid with many pharmacological activities. Berberine is receiving considerable interest because of its antidiabetic and antioxidant activities, which are based on many biochemical pathways. Therefore, this review explores the pharmacological effects of Fibraurea tinctoria and its active constituent, berberine, against oxidative stress and diabetes, emphasizing its mechanistic aspects. This review also summarizes the pharmacokinetics and toxicity of berberine and in silico studies of berberine in several diseases and its protein targets.
Fabrication, Evaluation, and Antioxidant Properties of Carrier-Free Curcumin Nanoparticles
Authors: Wu Jinwei , Chen Jiaxin , Wei Zizhan , Zhu Pingchuan , Li Bangda , Qing Qing , Chen Huimin , Lin Weiying , Lin Jianyan , Hong Xuehui , Yu Fei , Chen Xiaodong
Published: January 2023

Curcumin (Cur), a natural hydrophobic polyphenolic compound, exhibits multiple beneficial biological activities. However, low water solubility and relative instability hinder its application in food fields. In this study, carrier-free curcumin nanoparticles (CFC NPs) were prepared by adding the DMSO solution of Cur into DI water under continuous rapid stirring. The morphology of CFC NPs was a spherical shape with a diameter of 65.25 ± 2.09 nm (PDI = 0.229 ± 0.107), and the loading capacity (LC) of CFC NPs was as high as 96.68 ± 0.03%. The thermal property and crystallinity of CFC NPs were investigated by XRD. Furthermore, the CFC NPs significantly accelerated the release of Cur in vitro owing to its improved water dispersibility. Importantly, CFC NPs displayed significantly improved DPPH radical scavenging activity. Overall, all these results suggested that CFC NPs would be a promising vehicle to widen the applications of Cur in food fields.
A Facile One-Pot Preparation and Properties of Nanocellulose-Reinforced Ionic Conductive Hydrogels
Authors: Huang Xinmin , Wang Yaning , Wang Yifei , Yang Lianhe
Published: January 2023

Nanocellulose-reinforced ionic conductive hydrogels were prepared using cellulose nanofiber (CNF) and polyvinyl alcohol (PVA) as raw materials, and the hydrogels were prepared in a dimethyl sulfoxide (DMSO)/water binary solvent by a one-pot method. The prepared hydrogels were characterized by scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy (FTIR). The mechanical properties, electrical conductivity, and sensing properties of the hydrogels were studied by means of a universal material testing machine and LCR digital bridge. The results show that the ionic conductive hydrogel exhibits high stretchability (elongation at break, 206%) and firmness (up to 335 KPa). The tensile fracture test shows that the hydrogel has good properties in terms of tensile strength, toughness, and elasticity. The hydrogel as a conductor medium is assembled into a self-powered strain sensor and the open-circuit voltage can reach 0.830 V. It shows good sensitivity in the bend sensing testing, indicating that the hydrogel has good sensing performance. The water retention and anti-freezing performance experiments show that the addition of dimethyl sulfoxide solvents can effectively improve the anti-freezing and water retention properties of hydrogels.