bluuebunny/crossref_metadata_2025 huggingface dataset:
Potential Therapeutic Targets of Resveratrol, a Plant Polyphenol, and Its Role in the Therapy of Various Types of Cancer
Authors: Almatroodi Saleh A. , A. Alsahli Mohammed , S. M. Aljohani Abdullah , Alhumaydhi Fahad A. , Babiker Ali Yousif , Khan Amjad Ali , Rahmani Arshad Husain
Published: April 2022

Cancer is among the most prominent causes of mortality worldwide. Different cancer therapy modes employed, including chemotherapy and radiotherapy, have been reported to be significant in cancer management, but the side effects associated with these treatment strategies are still a health problem. Therefore, alternative anticancer drugs based on medicinal plants or their active compounds have been generating attention because of their less serious side effects. Medicinal plants are an excellent source of phytochemicals that have been recognized to have health-prompting effects through modulating cell signaling pathways. Resveratrol is a well-known polyphenolic molecule with antioxidant, anti-inflammatory, and health-prompting effects among which its anticancer role has been best defined. Additionally, this polyphenol has confirmed its role in cancer management because it activates tumor suppressor genes, suppresses cell proliferation, induces apoptosis, inhibits angiogenesis, and modulates several other cell signaling molecules. The anticancer potential of resveratrol is recognized in numerous in vivo and in vitro studies. Previous experimental data suggested that resveratrol may be valuable in cancer management or improve the efficacy of drugs when given with anticancer drugs. This review emphasizes the potential role of resveratrol as an anticancer drug by modulating numerous cells signaling pathways in different types of cancer.
Influence of Homogenizing Methodology on Mechanical and Tribological Performance of Powder Metallurgy Processed Titanium Composites Reinforced by Graphene Nanoplatelets
Authors: Mahmood Sultan , Iqbal Amjad , Rafi-ud-Din  , Wadood Abdul , Mateen Abdul , Amin Muhammad , Yahia Ibrahim S. , Zahran Heba Y.
Published: April 2022

In the present work, 0.25 wt%GNP-Ti composites were prepared through powder metallurgy route by adopting three types of mixing modes to investigate the extent of mixing on the mechanical and tribological properties. Dry ball milling, wet ball milling, and rotator mixing were independently employed to homogenize the composite constituents. Three types of composite powders obtained were subsequently sintered into composite pellets by cold compaction followed by vacuum sintering. Morphological investigation of composite powders performed by SEM revealed better homogenization of GNPs in Ti matrix for dry ball milled composite powder, whereas wet ball milled and rotator mixed composite powders showed aggregation and bundling of GNPs. Micro Vickers hardness of composites produced via dry ball milling is 4.56% and 15.7% higher than wet ball milled and rotator mixed samples, respectively. Wear test performed by pin-on-disk tribometer showed higher wear loss for wet ball milled and rotator mixed composites in comparison to dry ball milled.
DFT Calculations of 31P NMR Chemical Shifts in Palladium Complexes
Authors: Kondrashova Svetlana A. , Polyancev Fedor M. , Latypov Shamil K.
Published: April 2022

In this study, comparative analysis of calculated (GIAO method, DFT level) and experimental 31P NMR shifts for a wide range of model palladium complexes showed that, on the whole, the theory reproduces the experimental data well. The exceptions are the complexes with the P=O phosphorus, for which there is a systematic underestimation of shielding, the value of which depends on the flexibility of the basis sets, especially at the geometry optimization stage. The use of triple-ζ quality basis sets and additional polarization functions at this stage reduces the underestimation of shielding for such phosphorus atoms. To summarize, in practice, for the rapid assessment of 31P NMR shifts, with the exception of the P=O type, a simple PBE0/{6-311G(2d,2p); Pd(SDD)}//PBE0/{6-31+G(d); Pd(SDD)} approximation is quite acceptable (RMSE = 8.9 ppm). Optimal, from the point of view of “price–quality” ratio, is the PBE0/{6-311G(2d,2p); Pd(SDD)}//PBE0/{6-311+G(2d); Pd(SDD)} (RMSE = 8.0 ppm) and the PBE0/{def2-TZVP; Pd(SDD)}//PBE0/{6-311+G(2d); Pd(SDD)} (RMSE = 6.9 ppm) approaches. In all cases, a linear scaling procedure is necessary to minimize systematic errors.
Cannabis sativa CBD Extract Shows Promising Antibacterial Activity against Salmonella typhimurium and S. newington
Authors: Gildea Logan , Ayariga Joseph Atia , Ajayi Olufemi S. , Xu Junhuan , Villafane Robert , Samuel-Foo Michelle
Published: April 2022

Products derived from Cannabis sativa L. have gained increased interest and popularity. As these products become common amongst the public, the health and potential therapeutic values associated with hemp have become a premier focus of research. While the psychoactive and medicinal properties of Cannabis products have been extensively highlighted in the literature, the antibacterial properties of cannabidiol (CBD) have not been explored in depth. This research serves to examine the antibacterial potential of CBD against Salmonella newington and S. typhimurium. In this study, we observed bacterial response to CBD exposure through biological assays, bacterial kinetics, and fluorescence microscopy. Additionally, comparative studies between CBD and ampicillin were conducted against S. typhimurium and S. newington to determine comparative efficacy. Furthermore, we observed potential resistance development of our Salmonella spp. against CBD treatment.
In Silico and In Vitro Antimalarial Screening and Validation Targeting Plasmodium falciparum Plasmepsin V
Authors: Ji Xin , Wang Zhensheng , Chen Qianqian , Li Jingzhong , Wang Heng , Wang Zenglei , Yang Lan
Published: April 2022

Malaria chemotherapy is greatly threatened by the recent emergence and spread of resistance in the Plasmodium falciparum parasite against artemisinins and their partner drugs. Therefore, it is an urgent priority to develop new antimalarials. Plasmepsin V (PMV) is regarded as a superior drug target for its essential role in protein export. In this study, we performed virtual screening based on homology modeling of PMV structure, molecular docking and pharmacophore model analysis against a library with 1,535,478 compounds, which yielded 233 hits. Their antimalarial activities were assessed amongst four non-peptidomimetic compounds that demonstrated the promising inhibition of parasite growth, with mean IC50 values of 6.67 μM, 5.10 μM, 12.55 μM and 8.31 μM. No significant affection to the viability of L929 cells was detected in these candidates. These four compounds displayed strong binding activities with the PfPMV model through H-bond, hydrophobic, halogen bond or π-π interactions in molecular docking, with binding scores under −9.0 kcal/mol. The experimental validation of molecule-protein interaction identified the binding of four compounds with multiple plasmepsins; however, only compound 47 showed interaction with plasmepsin V, which exhibited the potential to be developed as an active PfPMV inhibitor.
Expression of Growth Hormone-Releasing Hormone and Its Receptor Splice Variants in Primary Human Endometrial Carcinomas: Novel Therapeutic Approaches
Authors: Szabo Zsuzsanna , Juhasz Eva , Schally Andrew V. , Dezso Balazs , Huga Sandor , Hernadi Zoltan , Halmos Gabor , Kiss Csongor
Published: April 2022

Antagonists of growth hormone-releasing hormone (GHRH) inhibit the growth of various tumors, including endometrial carcinomas (EC). However, tumoral receptors that mediate the antiproliferative effects of GHRH antagonists in human ECs have not been fully characterized. In this study, we investigated the expression of mRNA for GHRH and splice variants (SVs) of GHRH receptors (GHRH-R) in 39 human ECs and in 7 normal endometrial tissue samples using RT-PCR. Primers designed for the PCR amplification of mRNA for the full length GHRH-R and SVs were utilized. The PCR products were sequenced, and their specificity was confirmed. Nine ECs cancers (23%) expressed mRNA for SV1, three (7.7%) showed SV2 and eight (20.5%) revealed mRNA for SV4. The presence of SVs for GHRH-Rs could not be detected in any of the normal endometrial tissue specimens. The presence of specific, high affinity GHRH-Rs was also demonstrated in EC specimens using radioligand binding studies. Twenty-four of the investigated thirty-nine tumor samples (61.5%) and three of the seven corresponding normal endometrial tissues (42.9%) expressed mRNA for GHRH ligand. Our findings suggest the possible existence of an autocrine loop in EC based on GHRH and its tumoral SV receptors. The antiproliferative effects of GHRH antagonists on EC are likely to be exerted in part by the local SVs and GHRH system.
Ergothioneine, Ovothiol A, and Selenoneine—Histidine-Derived, Biologically Significant, Trace Global Alkaloids
Authors: Cordell Geoffrey A. , Lamahewage Sujeewa N. S.
Published: April 2022

The history, chemistry, biology, and biosynthesis of the globally occurring histidine-derived alkaloids ergothioneine (10), ovothiol A (11), and selenoneine (12) are reviewed comparatively and their significance to human well-being is discussed.
The Effects of Antioxidants on the Changes in Volatile Compounds in Heated Welsh Onions (Allium fistulosum L.) during Storage
Authors: Lee Sang Mi , Kim Dami , Kim Young-Suk
Published: April 2022

Welsh onion (Allium fistulosum L.) is usually used to enhance the flavor characteristics of various foods. Volatile compounds in Welsh onions, including sulfur-containing compounds, may vary during heat process and storage. Accordingly, the changes in the volatile compounds in Welsh onions, subjected to heat and antioxidant (ascorbic acid and glutathione) treatments during storage, are investigated in the present study. The majority of sulfur-containing compounds in Welsh onions showed significant differences between the untreated Welsh onions and heated Welsh onions. During the heating of the Welsh onions, some sulfur-containing compounds, such as 2-methylthiirane, 1-(methyldisulfanyl)prop-1-ene, 1-[[(E)-prop-1-enyl]disulfanyl]propane, 1-(propyltrisulfanyl)propane, 1-[[(E)-prop-1-enyl]trisulfanyl]propane, and (methyltetrasulfanyl)methane, showed significant differences between the untreated and heated Welsh onions (p < 0.05). In addition, partial least square discriminant analysis (PLS-DA) was applied to discriminate the heated Welsh onion samples added with different antioxidants. The heated Welsh onion samples added with ascorbic acid was mainly associated with 2-phenylacetaldehyde, acetic acid, methylsulfanylmethane, prop-2-ene-1-thiol, undecan-2-one, and (2E,4E)-deca-2,4-dienal. Moreover, the key volatile compounds in the heated Welsh onion samples added with glutathione were 3-ethylthiophene, 1-(methyldisulfanyl)-1-methylsulfanylpropane, 1-methylsulfanylpentane, 2-prop-2-enylsulfanylpropane, and 1-propan-2-ylsulfanylbutane.
Antimicrobial Mechanisms and Clinical Application Prospects of Antimicrobial Peptides
Authors: Li Xin , Zuo Siyao , Wang Bin , Zhang Kaiyu , Wang Yang
Published: April 2022

Antimicrobial peptides are a type of small-molecule peptide that widely exist in nature and are components of the innate immunity of almost all living things. They play an important role in resisting foreign invading microorganisms. Antimicrobial peptides have a wide range of antibacterial activities against bacteria, fungi, viruses and other microorganisms. They are active against traditional antibiotic-resistant strains and do not easily induce the development of drug resistance. Therefore, they have become a hot spot of medical research and are expected to become a new substitute for fighting microbial infection and represent a new method for treating drug-resistant bacteria. This review briefly introduces the source and structural characteristics of antimicrobial peptides and describes those that have been used against common clinical microorganisms (bacteria, fungi, viruses, and especially coronaviruses), focusing on their antimicrobial mechanism of action and clinical application prospects.
1,2,3-Triazolyl-tetrahydropyrimidine Conjugates as Potential Sterol Carrier Protein-2 Inhibitors: Larvicidal Activity against the Malaria Vector Anopheles arabiensis and In Silico Molecular Docking Study
Authors: Venugopala Katharigatta N. , Shinu Pottathil , Tratrat Christophe , Deb Pran Kishore , Gleiser Raquel M. , Chandrashekharappa Sandeep , Chopra Deepak , Attimarad Mahesh , Nair Anroop B. , Sreeharsha Nagaraja , Mahomoodally Fawzi M. , Haroun Michelyne , Kandeel Mahmoud , Asdaq Syed Mohammed Basheeruddin , Mohanlall Viresh , Al-Shar’i Nizar A. , Morsy Mohamed A.
Published: April 2022

Alteration of insect growth regulators by the action of inhibitors is becoming an attractive strategy to combat disease-transmitting insects. In the present study, we investigated the larvicidal effect of 1,2,3-triazolyl-pyrimidinone derivatives against the larvae of the mosquito Anopheles arabiensis, a vector of malaria. All compounds demonstrated insecticidal activity against mosquito larvae in a dose-dependent fashion. A preliminary study of the structure–activity relationship indicated that the electron-withdrawing substituent in the para position of the 4-phenyl-pyrimidinone moiety enhanced the molecules’ potency. A docking study of these derivatives revealed favorable binding affinity for the sterol carrier protein-2 receptor, a protein present in the intestine of the mosquito larvae. Being effective insecticides against the malaria-transmitting Anopheles arabiensis, 1,2,3-triazole-based pyrimidinones represent a starting point to develop novel inhibitors of insect growth regulators.
A Simple, Robust, and Convenient HPLC Assay for Urinary Lactulose and Mannitol in the Dual Sugar Absorption Test
Authors: Sequeira Ivana R. , Kruger Marlena C. , Hurst Roger D. , Lentle Roger G.
Published: April 2022

Background: Heterogeneous laborious analytical methodologies for the determination of urinary lactulose and mannitol limit their utility in intestinal permeability testing. Methods: We developed an assay using a Shimadzu HPLC system, an Aminex HPX87C column, and refractive index detection. The test was calibrated using a series of dilutions from standard stock solutions of lactulose and mannitol ‘spiked’ into urine samples. The utility to quantify urinary excretion during the dual sugar absorption test over 6 h was also determined. Results: Lactulose and mannitol were eluted isocratically at 5.7 and 10.1 min, respectively, with water as a mobile phase at a flow rate of 0.3 mL min−1, 858 psi, 60 °C. The calibration curves for both sugars were linear up to 500 µg mL−1 with a limit of detection in standard solutions at 4 µg mL−1 and in ‘spiked’ urine samples at 15 µg mL−1. The intra-assay and inter-assay CVs were between 2.0–5.1% and 2.0–5.1% for lactulose and 2.5–4.4% and 2.8–3.9% for mannitol. The urinary profiles of the 6 h absorption of lactulose and mannitol showed similar peak-retention times to standard solutions and were well-resolved at 5.9 and 10.4 min, respectively. Conclusions: The assay was easy to automate, using commonly available equipment and convenient requiring no prior laborious sample derivatization. The simplicity, reproducibility, and robustness of this assay facilitates its use in routine clinical settings for the quantification of intestinal permeability.
The Use of Cerium Compounds as Antimicrobials for Biomedical Applications
Authors: Barker Emilia , Shepherd Joanna , Asencio Ilida Ortega
Published: April 2022

Cerium and its derivatives have been used as remedies for wounds since the early 20th century. Cerium nitrate has attracted most attention in the treatment of deep burns, followed later by reports of its antimicrobial properties. Its ability to mimic and replace calcium is presumed to be a major mechanism of its beneficial action. However, despite some encouraging results, the overall data are somewhat confusing with seemingly the same compounds yielding opposing results. Despite this, cerium nitrate is currently used in wound treatment in combination with silver sulfadiazine as Flammacérium. Cerium oxide, especially in nanoparticle form (Nanoceria), has lately captured much interest due to its antibacterial properties mediated via oxidative stress, leading to an increase of published reports. The properties of Nanoceria depend on the synthesis method, their shape and size. Recently, the green synthesis route has gained a lot of interest as an alternative environmentally friendly method, resulting in production of effective antimicrobial and antifungal nanoparticles. Unfortunately, as is the case with antibiotics, emerging bacterial resistance against cerium-derived nanoparticles is a growing concern, especially in the case of bacterial biofilm. However, diverse strategies resulting from better understanding of the biology of cerium are promising. The aim of this paper is to present the progress to date in the use of cerium compounds as antimicrobials in clinical applications (in particular wound healing) and to provide an overview of the mechanisms of action of cerium at both the cellular and molecular level.
High-Resolution Tandem Mass Spectrometry Identifies a Particular Ganglioside Pattern in Early Diabetic Kidney Disease of Type 2 Diabetes Mellitus Patients
Authors: Suteanu-Simulescu Anca , Zamfir Alina Diana , Ica Raluca , Sarbu Mirela , Munteanu Cristian V. A. , Gadalean Florica , Vlad Adrian , Bob Flaviu , Jianu Dragos Catalin , Petrica Ligia
Published: April 2022

Considering the valuable information provided by glycosphingolipids as molecular markers and the limited data available for their detection and characterization in patients suffering from Type 2 diabetic kidney disease (DKD), we developed and implemented a superior method based on high-resolution (HR) mass spectrometry (MS) and tandem MS (MS/MS) for the determination of gangliosides in the urine of DKD patients. This study was focused on: (i) testing of the HR MS and MS/MS feasibility and performances in mapping and sequencing of renal gangliosides in Type 2 DM patients; (ii) determination of the changes in the urine gangliosidome of DKD patients in different stages of the disease—normo-, micro-, and macroalbuminuria—in a comparative assay with healthy controls. Due to the high resolution and mass accuracy, the comparative MS screening revealed that the sialylation status of the ganglioside components; their modification by O-acetyl, CH3COO−, O-fucosyl, and O-GalNAc; as well as the composition of the ceramide represent possible markers for early DKD detection, the assessment of disease progression, and follow-up treatment. Moreover, structural investigation by MS/MS demonstrated that GQ1d(d18:1/18:0), GT1α(d18:1/18:0) and GT1b(d18:1/18:0) isomers are associated with macroalbuminuria, meriting further investigation in relation to their role in DKD.
Purification and Identification of Novel Myeloperoxidase Inhibitory Antioxidant Peptides from Tuna (Thunnas albacares) Protein Hydrolysates
Authors: Cai Bingna , Wan Peng , Chen Hua , Huang Jingtong , Ye Ziqing , Chen Deke , Pan Jianyu
Published: April 2022

Antioxidative peptides that inhibit myeloperoxidase (MPO) enzyme activity can effectively defend against oxidative stress damage. The antioxidant peptides from tuna protein were produced using alcalase hydrolysis and purified by ultrafiltration and Sephadex G-15, and the fractions with the highest free radicals scavenging ability and oxygen radical absorbance capacity (ORAC) values were sequenced using HPLC–MS/MS. Fifty-five peptide sequences were identified, 53 of which were successfully docked into MPO. The representative peptide ACGSDGK had better antioxidant activity and inhibition of MPO chlorination and peroxidation than the reference peptide hLF1-11. The docking model further showed intense molecular interactions between ACGSDGK and MPO, including hydrogen bonds, charge, and salt bridge interactions, which occluded the active site and blocked the catalytic activity of MPO. These results suggested that the antioxidant peptide ACGSDGK has the potential to inhibit oxidative stress and alleviate inflammation in vivo because of its inhibitory effect on the MPO enzyme.
Synthesis of Hydroxypropyltrimethyl Ammonium Chitosan Derivatives Bearing Thioctate and the Potential for Antioxidant Application
Authors: Tan Wenqiang , Lin Conghao , Zhang Jingjing , Li Qing , Guo Zhanyong
Published: April 2022

Hydroxypropyltrimethyl ammonium chloride chitosan (HACC) is one of the most important water-soluble chitosan derivatives; its derivatives have gained growing attention due to their potential biomedical applications. Here, hydroxypropyltrimethyl ammonium chitosan derivatives bearing thioctate (HACTs), with different degrees of substitution of thioctate, were prepared using HACC and α-lipoic acid as the reaction precursors, using an ion exchange method. The structural characteristics of the synthesized derivatives were confirmed by FTIR, 1H NMR, and 13C NMR spectroscopy. In addition, their antioxidant behaviors were also investigated in vitro by the assays of reducing power, and scavenging activities against hydroxyl radicals and DPPH radicals. The antioxidant assay indicated that HACTs displayed strong antioxidant activity compared with HACC, especially in terms of reducing power. Besides, the antioxidant activities of the prepared products were further enhanced with the increase in the test concentration and the degrees of substitution of thioctate. At the maximum test concentration of 1.60 mg/mL, the absorbance value at 700 nm of HACTs, under the test conditions, was 4.346 ± 0.296, while the absorbance value of HACC was 0.041 ± 0.007. The aforementioned results support the use of HACTs as antioxidant biomaterials in food and the biomedical field.
Dating Sediments by EPR Using Al-h Centre: A Comparison between the Properties of Fine (4–11 µm) and Coarse (>63 µm) Quartz Grains
Authors: Kabacińska Zuzanna , Timar-Gabor Alida
Published: April 2022

The possibility of EPR dating for sediments using Al-h signals of fine (4–11 μm) grains of quartz has not been previously discussed. Here, the Al-h and peroxy EPR spectra of fine (4–11 μm) and coarse (63–90, 125–180 μm) sedimentary quartz from thoroughly investigated loess sites in Eastern Europe were examined. By comparing experimental spectra with a simulated signal, we evaluated the overestimation observed when using the standard approach established by Toyoda and Falguères to measure Al-h intensity for different doses of radiation, up to 40,000 Gy. This overestimation, caused by the presence of peroxy signals, was much more pronounced for fine grains. Fine grains exhibited some additional dose-dependent signals, which, for some samples, caused a complete distortion of the Al-h spectra at high doses, making it impossible to measure the standard amplitude. We propose a new approach to measuring Al-h signal intensity, focusing on the peak-to-baseline amplitude of the part of the signal at g ≈ 2.0603, which is not affected by the peroxy signals and therefore has the potential of providing more accurate results. The shapes of dose response curves constructed for coarse and fine grains using the new approach show considerable similarity, suggesting that Al-h centre formation in fine and coarse grains upon artificial radiation at room temperature follows the same pattern.
Analysis of Proanthocyanidins in Plant Materials Using Hydrophilic Interaction HPLC-QTOF-MS
Authors: Qian Ziqi , Wang Yi , Shen Shuyu , Tao Wenyang , Zhang Yu , Ye Xingqian , Chen Shiguo , Pan Haibo
Published: April 2022

Proanthocyanidins (PACs) have been proven to possess a wide range of biological activities, but complex structures limit their study of structure–function relationships. Therefore, an efficient and general method using hydrophilic interaction high-performance liquid chromatography coupled with high-resolution quadrupole time-of-flight tandem mass spectrometry (HILIC-QTOF-MS) was established to analyze PACs from different plant materials. This method was successfully applied to characterize PACs from Chinese bayberry (Myrica rubra Sieb. et Zucc.) leaves (BLPs), sorghum testa (STPs) and grape seeds (GSPs). BLPs with the degree of polymerization (DP) from 1 to 8 were separated. BLPs are mainly B-type prodelphinidins and A-type BLPs were first found in this study. STPs and GSPs belonging to procyanidins showed DP from 3 to 11 and 2 to 12, respectively. A-type linkages were found for every DP of STPs and GSPs, which were first found. These results showed that HILIC-QTOF-MS can be successfully applied for analyzing PACs from different plant materials, which is necessary for the prediction of their potential health benefits.
Promising Chemotherapy for Malignant Pediatric Brain Tumor in Recent Biological Insights
Authors: Zhou Qian , Xu Yichen , Zhou Yan , Wang Jincheng
Published: April 2022

Brain tumors are the most widespread malignancies in children around the world. Chemotherapy plays a critical role in the treatment of these tumors. Although the current chemotherapy process has a remarkable outcome for a certain subtype of brain tumor, improving patient survival is still a major challenge. Further intensive treatment with conventional non-specific chemotherapy could cause additional adverse reactions without significant advancement in survival. Recently, patient derived brain tumor, xenograft, and whole genome analysis using deep sequencing technology has made a significant contribution to our understanding of cancer treatment. This realization has changed the focus to new agents, targeting the molecular pathways that are critical to tumor survival or proliferation. Thus, many novel drugs targeting epigenetic regulators or tyrosine kinase have been developed. These selective drugs may have less toxicity in normal cells and are expected to be more effective than non-specific chemotherapeutics. This review will summarize the latest novel targets and corresponding candidate drugs, which are promising chemotherapy for brain tumors according to the biological insights.
Binding and Degradation Reaction of Hydroxide Ions with Several Quaternary Ammonium Head Groups of Anion Exchange Membranes Investigated by the DFT Method
Authors: Karibayev Mirat , Myrzakhmetov Bauyrzhan , Kalybekkyzy Sandugash , Wang Yanwei , Mentbayeva Almagul
Published: April 2022

Commercialization of anion exchange membrane fuel cells (AEMFCs) has been limited due to the chemical degradation of various quaternary ammonium (QA) head groups, which affects the transportation of hydroxide (OH−) ions in AEMs. Understanding how various QA head groups bind and interact with hydroxide ions at the molecular level is of fundamental importance to developing high-performance AEMs. In this work, the binding and degradation reaction of hydroxide ions with several QA head groups—(a) pyridinium, (b) 1,4-diazabicyclo [2.2.2] octane (DABCO), (c) benzyltrimethylammonium (BTMA), (d) n-methyl piperidinium, (e) guanidium, and (f) trimethylhexylammonium (TMHA)—are investigated using the density functional theory (DFT) method. Results of binding energies (“∆” EBinding) show the following order of the binding strength of hydroxide ions with the six QA head groups: (a) > (c) > (f) > (d) > (e) > (b), suggesting that the group (b) has a high transportation rate of hydroxide ions via QA head groups of the AEM. This trend is in good agreement with the trend of ion exchange capacity from experimental data. Further analysis of the absolute values of the LUMO energies for the six QA head groups suggests the following order for chemical stability: (a) < (b)~(c) < (d) < (e) < (f). Considering the comprehensive studies of the nucleophilic substitution (SN2) degradation reactions for QA head groups (c) and (f), the chemical stability of QA (f) is found to be higher than that of QA (c), because the activation energy (“∆” EA) of QA (c) is lower than that of QA (f), while the reaction energies (“∆” ER) for QA (c) and QA (f) are similar at the different hydration levels (HLs). These results are also in line with the trends of LUMO energies and available chemical stability data found through experiments.
Bioactive Components and Anticancer Activities of Spray-Dried New Zealand Tamarillo Powder
Authors: Liu Qian , Hamid Nazimah , Liu Ye , Kam Rothman , Kantono Kevin , Wang Kelvin , Lu Jun
Published: April 2022

Tamarillo fruit contains many phytochemicals that have beneficial therapeutic and nutritional properties. Spray-drying is widely used to preserve fruit puree in powder form. However, to obtain high-quality fruit powder, the optimisation of spray-drying conditions is necessary, as a high drying temperature can damage sensitive bioactive compounds. This study investigated the effects of spray-drying on the microstructure, polyphenolics, total flavonoids, total carotenoids, antioxidant activity, and anticancer capacity of tamarillo powder. Response surface methodology (RSM) was used to optimise the spray-drying process to produce tamarillo powder. The independent variables were inlet drying temperature (120–160 °C), flow rate (1–5 g/mL), and maltodextrin concentration (0–10%). These variables influenced the microstructural attributes, bioactive components, and cytotoxicity of the spray-dried tamarillo powder. The increase in polyphenols and antioxidant activities were favoured under high-temperature spray drying conditions and a low carrier concentration. The optimised spray-drying conditions for producing tamarillo powder with high antioxidant and anticancer activities, high yield, and stable bioactive compounds were found to be at 146.8 °C inlet temperature, and a flow rate of 1.76 g/mL.
Evaluation of the Chemical Composition and Antioxidant Activity of Mulberry (Morus alba L.) Fruits from Different Varieties in China
Authors: Chen Tao , Shuang Fei-Fan , Fu Qing-Yue , Ju Yu-Xiong , Zong Chen-Man , Zhao Wei-Guo , Zhang Dong-Yang , Yao Xiao-Hui , Cao Fu-Liang
Published: April 2022

Mulberry (Morus alba L.) fruit is a fruit with nutritional and medicinal value. It is widely cultivated in different regions of China, which may result in differences in its chemical composition. In this research, 25 mulberry fruit samples from six provinces in China were investigated. The contents of anthocyanins were evaluated by high-performance liquid chromatography (HPLC). The contents of two main anthocyanins, cyanidin-3-O-glucoside (C3G) and cyanidin-3-O-rutinoside (C3R), ranged from 0.656 ± 0.006 mg/g to 4.367 ± 0.243 mg/g and from 0.226 ± 0.007 mg/g to 1.649 ± 0.013 mg/g, respectively. Additionally, the contents of total phenolic, total flavonoid, vitamin C, titratable acids, reducing sugars and antioxidant capacity (FRAP, DPPH, scavenging and hydroxyl radical scavenging activity) were also assessed. The results and principal component analysis showed that the Zhongsang 5801 variety from Sichuan, Dechang had the greatest health value with the highest active compound contents. Based on our analysis, the variety from Sichuan, Dechang is a high-quality plant source for mulberry fruit cultivation. This research provides a basis for the rational development and utilization of mulberry fruit resources in China.
Novel Gluten-Free Bread with an Extract from Flaxseed By-Product: The Relationship between Water Replacement Level and Nutritional Value, Antioxidant Properties, and Sensory Quality
Authors: Krupa-Kozak Urszula , Bączek Natalia , Capriles Vanessa D. , Łopusiewicz Łukasz
Published: April 2022

The food industry generates a great amount of food waste and by-products, which in many cases are not fully valorized. Press cakes, deriving from oilseeds extraction, represent interesting co-products due to their nutritional value, high biopolymers content, and the presence of bioactive phytochemicals. Gluten-free breads (GFBs) are products that have disadvantages such as unsatisfactory texture, low nutritional value, and short shelf life, so natural additives containing proteins and hydrocolloids are in demand to increase GFBs value. In this study, extract from flaxseed by-product (FOCE—Flaxseed Oil Cake Extract) was used to replace water (25–100%) in GFBs formulations and their nutritional value, antioxidant properties, and sensory features were investigated. The results showed that GFBs with FOCE had an elevated nutritional and nutraceutical profile (up to 60% more proteins, significantly increased K, Mg, and P levels). Moreover, the addition of FOCE improved the technological parameters (increased specific volume, number of cells and height/width ratio, reduced density, average size, and perimeter of cells), antioxidant potential, and overall sensory quality of GFBs. This study showed an encouraging way of using a by-product that, due to its high content of proteins, polysaccharides, minerals, and antioxidants, can add value to GFBs.
Anticancer Efficacy of 6-Gingerol with Paclitaxel against Wild Type of Human Breast Adenocarcinoma
Authors: Wala Kamila , Szlasa Wojciech , Sauer Natalia , Kasperkiewicz-Wasilewska Paulina , Szewczyk Anna , Saczko Jolanta , Rembiałkowska Nina , Kulbacka Julita , Baczyńska Dagmara
Published: April 2022

Breast cancer is one of the most common malignant neoplasms, and despite the dynamic development of anticancer therapies, 5-year survival in the metastatic stage is still less than 30%. 6-Gingerol (1-[4′-hydroxy-3′-methoxyphenyl]-5-hydroxy-3-decanone) is a substance contained in ginger, which exhibits anti-cancer properties. Paclitaxel is a cytostatic substance used to treat breast cancer, but its therapeutically effective dose has many adverse effects. The aim of the presented study was to assess the anticancer effect of 6-gingerol and the possibility of increasing the effectiveness of Paclitaxel in the death induction of wild type human breast cancer cells. MCF-7/WT cells were treated with drugs—6-gingerol and paclitaxel at selected concentrations. The mitochondrial activity assay, caspase 7 activity assay, ATP assay, microscopy studies, and RT-PCR assays were performed to evaluate the antitumor activity and mechanism of action of both compounds, alone and in combination. After 72 h of incubation, the mitochondrial activity showed that the combination of 5 nM Paclitaxel with 10 µM 6-Gingerol led to the same decrease in viability as the use of 20 nM Paclitaxel alone; 10 µM 6-Gingerol led to an enhancement of caspase 7 activity, with the highest activity observed after 24 h of incubation. A real-time PCR study showed that 6-Gingerol induces the simultaneous transcription of Bax with TP53 genes in large excess to BCL-2. In contrast, 5 nM Paclitaxel induces TP53 transcription in excess of BCL-2 and Bax. Our results suggest that 6-Gingerol may act as a cell death-inducing agent in cancer cells and, in combination with paclitaxel, and increase the effectiveness of conventional chemotherapy.
Determination of Ultra-Trace Cobalt in Water Samples Using Dispersive Liquid-Liquid Microextraction Followed by Graphite Furnace Atomic Absorption Spectrometry
Authors: Han Quan , Liu Yaqi , Huo Yanyan , Li Dan , Yang Xiaohui
Published: April 2022

A novel method for the determination of ultra-trace cobalt by dispersive liquid–liquid microextraction (DLLME) coupled with graphite furnace atomic absorption spectrometry has been developed. It is based on the color reaction of Co2+ with 2-(5-bromo-2-pyridylazo)-5-dimethylaminoaniline (5-Br-PADMA) in a Britton–Robinson buffer solution at pH 6.0 to form stable hydrophobic chelates, which were separated and enriched by DLLME with 1,2-dichloroethane (CH2ClCH2Cl) as extraction and acetonitrile (CH3CN) as a dispersive solvent. The sedimented phase containing the chelates is then determined with GFAAS. Parameters that affect extraction efficiency, such as types and volumes of extraction and disperser solvents, pH of sample solution, extraction time, concentration of the chelating agent 5-Br-PADMA, and salt effect, were investigated. Under optimal conditions, the calibration graph was linear over the range 0.05–1.0 ng/mL, with a correlation coefficient of 0.9922 and a detection limit of 0.03 ng/mL. Preconcentration factor (PF) is calculated as the ratio of the aqueous solution volume (5 mL) to that of the organic phase volume (40 μL), and enrichment factor (EF) is calculated as the ratio of the slopes of the calibration graphs obtained with and without DLLME for 5.0 mL of sample solution, which were 120 and 112.5, respectively. The extraction efficiency, calculated by EF/PF·100, was 93.8%. The relative standard deviation (RSD) at the 0.5 ng/mL Co2+ level was 3.8% (n = 6). The method has been applied to the determination of trace cobalt in water samples with satisfactory results.
Phytochemistry and Applications of Cinnamomum camphora Essential Oils
Authors: Lee Sang-Hwan , Kim Dae-Shin , Park Seong-Hee , Park Hyun
Published: April 2022

Camphor tree (Cinnamomum camphora) is an ornamental plant that has been cultivated for a long time to obtain wood or camphor. Furthermore, its essential oil can be used as an alternative medicine and is an important source of perfume. Camphor obtained from camphor trees has long been used as a treatment for various symptoms such as inflammation, infection, congestion, muscle pain, and irritation in various regions. The purpose of this literature review is to provide knowledge of the well-established, wide, and extensive applications of camphor both in traditional and modern applications. Despite many studies focused on the essential oil of the camphor tree, there is a lack of systematic studies of its extraction or separation. Besides, various components of camphor are not fully understood, and further research is needed on the medicinal effects of individual components of C. camphor. The genus Cinnamomum has crucial economic value and theoretical significance. However, further systematic reviews and investigative studies based on existing research are needed to promote the modernization process of traditional applications of camphor. For proper use of the essential oil of C. camphora, it is imperative to consider its possible effects on humans and the environment.
Novel Small Molecule Inhibitors Targeting the IL-6/STAT3 Pathway or IL-1β
Authors: Yoo Jihye , Kim Darong , Park Jiyoung , Kim Young-Kook , Park Choo Hea-Young , Woo Hyun Ae
Published: April 2022

Development of small molecules that inhibit inflammatory cytokines is a desirable strategy for the treatment of inflammatory diseases such as rheumatoid arthritis (RA). Following up a previous study, we synthesized 10 novel compounds with a 2,5-diaminobenzoxazole moiety and evaluated their biological activities. Among them, compound 3e showed potent inhibitory activity on Interleukin 6 (IL-6)/Signal Transducer and Activator of Transcription 3 (STAT3) signaling inhibition (71.5%), and 3a showed excellent inhibitory activity on Interleukin 1 (IL-1β) (92.1%). To test in vivo anti-inflammatory activity, compounds 3a and 3e were administered by intraperitoneal (IP) injection after subcutaneous (SC) injection of zymosan A into the right footpad of mice. Inflammation on the footpad was reduced after administration of compounds 3a and 3e. Especially, compound 3a showed a significant ameliorative effect on zymosan-induced inflammation. From the in vivo and in vitro test results, we confirmed that our synthesized compounds are effective on the RA animal model through inhibition of the IL-6/STAT3 signaling pathway. Since drugs developed with small molecule inhibitors have several advantages over biological drugs, further study on these compounds is needed for the development of potent SMI drugs on RA.
The Inhibition of Gastric Cancer Cells’ Progression by 23,24-Dihydrocucurbitacin E through Disruption of the Ras/Raf/ERK/MMP9 Signaling Pathway
Authors: Liu Huiping , Wang Huijuan , Dong Aijun , Huo Xiaoshuang , Wang Huaxiang , Wang Junchi , Si Jianyong
Published: April 2022

Gastric cancer is considered to be one of the most common causes of cancer death worldwide due to its high recurrence and metastasis rates. The molecule 23,24-Dihydrocucurbitacin E (DHCE) is a cucurbitacin-derived tetracyclic triterpenoid compound that has anti-tumor activity, but the exact mechanism remains to be elucidated. This research aimed to explore the effects of DHCE on human gastric cancer cells and the possible mechanisms. The results showed that DHCE suppressed proliferation, migration, and invasion of gastric cancer cells, as well as induced apoptosis and G2/M phase arrest. Mechanistically, the potential targets and pathways of DHCE were predicted using database screening and verified using a molecular docking study, fluorescence staining, and Western blot. The results indicated that DHCE obviously inhibited the kinase activity of ERK2 via targeting its ATP-binding domain, destroyed F-actin microfilament, and reduced the expression levels of Ras, p-c-Raf, ERK, p-ERK, and MMP9 proteins. Collectively, our study demonstrated that DHCE suppressed gastric cancer cells’ proliferation, migration, and invasion through targeting ERK2 and disrupting the Ras/Raf/ERK/MMP9 signaling pathway. These properties make DHCE a promising candidate drug for the further design and development of novel and effective Ras/Raf/ERK/MMP9 pathway inhibitors for treating gastric cancer.
Synthesis of Four Enantiomers of (1-Amino-3-Hydroxypropane-1,3-Diyl)Diphosphonic Acid as Diphosphonate Analogues of 4-Hydroxyglutamic Acid
Authors: Lebelt Liwia , Głowacka Iwona E. , Piotrowska Dorota G.
Published: April 2022

All the enantiomers of (1-amino-3-hydroxypropane-1,3-diyl)diphosphonic acid, newly design phosphonate analogues of 4-hydroxyglutamic acids, were obtained. The synthetic strategy involved Abramov reactions of diethyl (R)- and (S)-1-(N-Boc-amino)-3-oxopropylphosphonates with diethyl phosphite, separation of diastereoisomeric [1-(N-Boc-amino)-3-hydroxypropane-1,3-diyl]diphosphonates as O-protected esters, followed by their hydrolysis to the enantiomeric phosphonic acids. The absolute configuration of the enantiomeric phosphonates was established by comparing the 31P NMR chemical shifts of respective (S)-O-methylmandelic acid esters obtained from respective pairs of syn- and anti-[1-(N-Boc-amino)-3-hydroxypropane-1,3-diyl]diphosphonates according to the Spilling rule.
Synthesis and Applications of Nitrogen-Containing Heterocycles as Antiviral Agents
Authors: Tran Tuyen N. , Henary Maged
Published: April 2022

Viruses have been a long-term source of infectious diseases that can lead to large-scale infections and massive deaths. Especially with the recent highly contagious coronavirus (COVID-19), antiviral drugs were developed nonstop to deal with the emergence of new viruses and subject to drug resistance. Nitrogen-containing heterocycles have compatible structures and properties with exceptional biological activity for the drug design of antiviral agents. They provided a broad spectrum of interference against viral infection at various stages, from blocking early viral entry to disrupting the viral genome replication process by targeting different enzymes and proteins of viruses. This review focused on the synthesis and application of antiviral agents derived from various nitrogen-containing heterocycles, such as indole, pyrrole, pyrimidine, pyrazole, and quinoline, within the last ten years. The synthesized scaffolds target HIV, HCV/HBV, VZV/HSV, SARS-CoV, COVID-19, and influenza viruses.
Plasmonic Titanium Nitride Tubes Decorated with Ru Nanoparticles as Photo-Thermal Catalyst for CO2 Methanation
Authors: Mateo Diego , Navarro Juan Carlos , Khan Il Son , Ruiz-Martinez Javier , Gascon Jorge
Published: April 2022

Photo-thermal catalysis has recently emerged as a viable strategy to produce solar fuels or chemicals using sunlight. In particular, nanostructures featuring localized surface plasmon resonance (LSPR) hold great promise as photo-thermal catalysts given their ability to convert light into heat. In this regard, traditional plasmonic materials include gold (Au) or silver (Ag), but in the last years, transition metal nitrides have been proposed as a cost-efficient alternative. Herein, we demonstrate that titanium nitride (TiN) tubes derived from the nitridation of TiO2 precursor display excellent light absorption properties thanks to their intense LSPR band in the visible–IR regions. Upon deposition of Ru nanoparticles (NPs), Ru-TiN tubes exhibit high activity towards the photo-thermal CO2 reduction reaction, achieving remarkable methane (CH4) production rates up to 1200 mmol g−1 h−1. Mechanistic studies suggest that the reaction pathway is dominated by thermal effects thanks to the effective light-to-heat conversion of Ru-TiN tubes. This work will serve as a basis for future research on new plasmonic structures for photo-thermal applications in catalysis.
Antitumor Activity and Physicochemical Properties of New Thiosemicarbazide Derivative and Its Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) Complexes
Authors: Rogalewicz Bartłomiej , Climova Alina , Pivovarova Ekaterina , Sukiennik Jarosław , Czarnecka Kamila , Szymański Paweł , Szczesio Małgorzata , Gas Katarzyna , Sawicki Maciej , Pitucha Monika , Czylkowska Agnieszka
Published: April 2022

A novel biologically active thiosemicarbazide derivative ligand L (N-[(phenylcarbamothioyl)amino]pyridine-3-carboxamide) and a series of its five metal(II) complexes, namely: [Co(L)Cl2], [Ni(L)Cl2(H2O)], [Cu(L)Cl2(H2O)], [Zn(L)Cl2] and [Cd(L)Cl2(H2O)] have been synthesized and thoroughly investigated. The physicochemical characterization of the newly obtained compounds has been performed using appropriate analytical techniques, such as 1H and l3C nuclear magnetic resonance (NMR), inductively coupled plasma (ICP), thermogravimetric analysis (TGA), Fourier-transform infrared spectroscopy (FTIR) and magnetic measurements. In order to study the pharmacokinetic profile of the compounds, ADMET analysis was performed. The in vitro studies revealed that the synthesized compounds exhibit potent biological activity against A549 human cancer cell line.
New PEPTIR-2.0 Peptide Designed for Use as Recognition Element in Electrochemical Biosensors with Improved Specificity towards E. coli O157:H7
Authors: Ropero-Vega Jose Luis , Redondo-Ortega Joshua Felipe , Rodríguez-Caicedo Juliana Paola , Rondón-Villarreal Paola , Flórez-Castillo Johanna Marcela
Published: April 2022

The detection of pathogens through alternative methodologies based on electrochemical biosensors is being studied. These devices exhibit remarkable properties, such as simplicity, specificity, and high sensitivity in monitoring pathogens. However, it is necessary to continue conducting studies that adequately improve these characteristics, especially the recognition molecule. This work aims to design and evaluate a new peptide, named PEPTIR-2.0, as a recognition molecule in electrochemical biosensors to detect E. coli O157:H7 in water. PEPTIR-2.0 was obtained from modifications of the PEPTIR-1.0 peptide sequence, which was previously reported and exhibited excellent properties for detecting and quantifying this pathogenic microorganism. PEPTIR-1.0 is a peptide analogous to the TIR (Translocated Intimin Receptor) protein capable of interacting with the Intimin outer membrane. The basis of this study was to obtain, by using bioinformatics tools, a molecule analogous to PEPTIR-1.0 that maintains its three-dimensional structure but increases the hydrophobic interactions between it and Intimin, since these intermolecular forces are the predominant ones. The designed PEPTIR-2.0 peptide was immobilized on screen-printed electrodes modified with gold nanoparticles. The detection capacity of E. coli O157:H7 in water was evaluated using electrochemical impedance spectroscopy in the presence of other microorganisms, such as P. aeruginosa, S. aureus, and non-pathogenic E. coli. The results showed that PEPTIR-2.0 confers remarkable specificity to the biosensor towards detecting E. coli, even higher than PEPTIR-1.0.