Journal of The Serbian Chemical Society最新文献_第8页

Synthesis of and theoretical research on some azine derivatives and investigation of their antimicrobial activities 一些嗪类衍生物的合成、理论研究及抗菌活性的研究

4区化学

Journal of The Serbian Chemical Society Pub Date : 2023-01-01 DOI: 10.2298/jsc230817081a

Sertan Aytaç

{"title":"Synthesis of and theoretical research on some azine derivatives and investigation of their antimicrobial activities","authors":"Sertan Aytaç","doi":"10.2298/jsc230817081a","DOIUrl":"https://doi.org/10.2298/jsc230817081a","url":null,"abstract":"This study includes experimental, theoretical, and antimicrobial investigations on 1-(diphenylmethylene)-2-(4-methoxybenzylidene)hydrazine (5), 1-(3,5-dimethoxybenzylidene)-2-(diphenylmethylene)hydrazine (6) and 1- (diphenylmethylene)-2-(2,3,4-trimethoxybenzylidene)hydrazine (7). The structures of the compounds synthesized by microwave method were determined by spectroscopic methods and elemental analysis. Conformational analysis, ground state structure, fourier transform infrared spectra (FT-IR), and nuclear magnetic resonance (NMR) spectra of the compounds were computed using density functional theory (DFT) calculations in the theoretical research. Based on the B3LYP/6-31G(d,p) level, the conformers from the torsional barrier scanning were optimized. The B3LYP/6-311++G .(d,p) was used to determine the harmonic vibrational frequencies, potential energy distribution (PED), infrared intensities, and NMR chemical shifts of the most stable conformers. The experimental findings were compared with theoretically expected spectral data. The antibacterial activity of the prepared compounds was tested in vitro against nine bacteria and one yeast species. The antimicrobial activity of the compounds was tested by minimum inhibitory concentration (MIC) and agar well diffusion method. Compound 7 showed good activity against the bacteria and yeast, while 5 and 6 showed no antimicrobial activity. Compound 7 showed zone of inhibition values in the range of 10-15 mm against Klebsiella pneumonia, Pseudomonas aeruginosa and Salmonella typhimurium The results indicated that compound 7 was effective against bacteria.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":"38 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135211107","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A recent tactic for searching CDK-7 kinase inhibitor by NCI database screening 通过NCI数据库筛选寻找CDK-7激酶抑制剂的最新策略

4区化学

Journal of The Serbian Chemical Society Pub Date : 2023-01-01 DOI: 10.2298/jsc230624083r

Mohammad Rashid, Md. Athar, Afzal Hussain, Norah Almadani, Ashfaq Hussain

{"title":"A recent tactic for searching CDK-7 kinase inhibitor by NCI database screening","authors":"Mohammad Rashid, Md. Athar, Afzal Hussain, Norah Almadani, Ashfaq Hussain","doi":"10.2298/jsc230624083r","DOIUrl":"https://doi.org/10.2298/jsc230624083r","url":null,"abstract":"The present study was based on an exploration of NCI database for searching specific CDK-7 kinase inhibitor by HTVS, SP, XP, molecular docking, molecular dynamic simulation, and ADMET evaluation. The best CDK-7 kinase inhibitors (NCI613391, NCI169676, NCI281246, NCI339580) were identified via NCI database screening. The stability of binding interaction between receptor protein and protein-ligand complex of potent finding compounds (NCI613391) further confirmed by dynamics simulations and MM-GBSA. The RMSD value of receptor and receptor-ligand complexes was analyzed, and it revealed the stability of binding interactions and remained stable throughout the simulation. The RMSF values and gyration radius of the unbound receptor and backbone atoms of the complex were found to be equal, which indicates that the drug molecule inside the CDK7 receptor is also stable. The study of MM-GBSA data also revealed stronger binding interactions of ligands to CDK7 receptors. With the exception of NCI169676, all compounds were shown to be substrates for CYP450 2D6, CYP450 3A4, inhibitors of CYP450 2C9, and non-inhibitors of p-glycoprotein. All compounds were qualified and found suitable to be as drug-likeness according to the Lipinski rule, Ghose filter, MDDR like rule, and CMC-like rule. The compound (NCI613391) was exhibited human intestinal absorption (76.08%), and display negative AMES and T.E.S.T (US-EPA) toxicity with OSIRIS property and found to be a promising CDK-7 kinase inhibitor and its efficacy may be further explored in clinical trials.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":"26 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135263181","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis, spectroscopic characterization, and DFT analysis of dichlorido(η6-p-cymene)ruthenium(II) complexes with isonicotinate-polyethylene glycol ester ligands 异烟酸-聚乙二醇酯钌(II)配合物的合成、光谱表征和DFT分析

4区化学

Journal of The Serbian Chemical Society Pub Date : 2023-01-01 DOI: 10.2298/jsc230412070e

Thomas Eichhorn, Dusan Dimic, Zoran Markovic, Goran Kaludjerovic

{"title":"Synthesis, spectroscopic characterization, and DFT analysis of dichlorido(η6-p-cymene)ruthenium(II) complexes with isonicotinate-polyethylene glycol ester ligands","authors":"Thomas Eichhorn, Dusan Dimic, Zoran Markovic, Goran Kaludjerovic","doi":"10.2298/jsc230412070e","DOIUrl":"https://doi.org/10.2298/jsc230412070e","url":null,"abstract":"Ruthenium complexes have gained significant attention due to ruthenium similarity to iron, lower toxicity, and higher anticancer effectiveness than other compounds. In this contribution, five new isonicotinate-polyethylene glycol ester ligands were synthesized and characterized by NMR and IR spectroscopies. The corresponding Ru(II) complexes were also obtained, and their structure was elucidated by traditional methods. The optimization of structures was performed at B3LYP/6-31+G(d,p) level of theory for H, C, N, and O atoms and B3LYP/LanL2DZ for Ru. The intramolecular stabilization interactions were assessed through the Natural Bond Orbital approach. The NMR chemical shifts were predicted by the GIAO method and compared to the experimental values. High correlation coefficients and low mean absolute errors between these data sets proved that the predicted structure described well the experimental one. The theoretical and experimental IR spectra were also compared, and differences in the most notable bands were described. One of the ligands (L5) and complexes (5) showed fluorescent properties due to methylisatoic moiety. The electronic spectra of this compound were modeled by the TD-DFT method. The difference of 11 nm between experimental and theoretical wavelength was explained by the interactions between solvent and solute. Further biological and theoretical studies are advised for this series of compounds.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":"76 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135595464","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Post-trizol protein extraction from peripheral blood mononuclear cells 外周血单个核细胞三唑后蛋白提取

IF 1 4区化学

Journal of The Serbian Chemical Society Pub Date : 2023-01-01 DOI: 10.2298/jsc230330037s

Jovana Stevanovic, D. Robajac, O. Nedić, Zorana Dobrijević

{"title":"Post-trizol protein extraction from peripheral blood mononuclear cells","authors":"Jovana Stevanovic, D. Robajac, O. Nedić, Zorana Dobrijević","doi":"10.2298/jsc230330037s","DOIUrl":"https://doi.org/10.2298/jsc230330037s","url":null,"abstract":"After sample processing for RNA and DNA analysis, the leftover protein pellets are usually discarded due to the limited efficiency of pellet reconstitution/solubilisation. As the pelleted proteins are tightly packed, they are most often solubilised using chaotropic agents (e.g. guanidine hydrochloride or urea), detergents (e.g. SDS), salts (NaCl), or basic buffer (Tris). The aim of this study was to define and optimise the procedure for the efficient extraction of proteins from human peripheral blood mononuclear cells (PBMCs), obtained by a single blood draw and lysed in TRIzol reagent, by varying experimental conditions in terms of protein precipitation solvent (isopropanol or acetone), washing (with or without guanidine hydrochloride) and solubilisation solution (containing SDS, NaCl, urea and/or Tris). We evaluated the efficacy of final, optimised protocol to solubilise both small cytoplasmic and larger transmembrane proteins, and the compatibility with methods employed for the subsequent analysis of protein posttranslational modifications, such as glycosylation. The optimised protocol for the extraction and isolation of post-TRIzol leftover proteins from PBMCs can be defined as follows: protein precipitation from the organic phase with ice-cold acetone, pellet washing with absolute ethanol and solubilisation in 1% SDS employing 20 min heating at 50?C and vortexing.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":"1 1","pages":""},"PeriodicalIF":1.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68517721","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Bactericidal effects of copper-polypyrrole composites modified with silver nanoparticles against gram-positive and gram-negative bacteria 纳米银修饰铜-聚吡咯复合材料对革兰氏阳性和革兰氏阴性细菌的杀菌效果

IF 1 4区化学

Journal of The Serbian Chemical Society Pub Date : 2023-01-01 DOI: 10.2298/jsc230213047m

P. Marucci, M. Sica, L. Brugnoni, María González

引用次数: 0

Application aspects of joint anaphoresis/substrate anodization in production of biocompatible ceramic coatings 复合电泳/基材阳极氧化在生物相容性陶瓷涂层生产中的应用

IF 1 4区化学

Journal of The Serbian Chemical Society Pub Date : 2023-01-01 DOI: 10.2298/jsc230118034b

Katarina Bozic, M. Pavlovic, G. Šekularac, Stefan Panic, Marijana Pantovic-Pavlovic

{"title":"Application aspects of joint anaphoresis/substrate anodization in production of biocompatible ceramic coatings","authors":"Katarina Bozic, M. Pavlovic, G. Šekularac, Stefan Panic, Marijana Pantovic-Pavlovic","doi":"10.2298/jsc230118034b","DOIUrl":"https://doi.org/10.2298/jsc230118034b","url":null,"abstract":"Electrophoretic deposition (EPD) can occur as a cataphoretic deposition - the coating is deposited on the cathode, and anaphoretic deposition - the coating is deposited on the anode. The primary purpose of EPD is to obtain compact and uniform organic/inorganic coatings of the desired thickness and adhesion on metal surfaces by applying an electric field to the particles of coating precursor. EPD basic principles for coatings deposition concerning fundamental explanations and considerations of practical parameters of the process are presented. Cataphoretic deposition has become popular because it can apply organic coatings to complex structures that are otherwise very difficult to coat. These coatings were found to improve the characteristics of the substrate, such as biocompatibility, appearance and the resistance to the corrosion processes. The key EPD parameters are composition, pH value and viscosity of deposition medium, as well as zeta potential of the particles, electric field strength, etc. A special survey is given to the process of anaphoretic deposition, which is relatively new, and its advantages over cataphoretic deposition are discussed. Through the process of joint anaphoresis/substrate anodization process, the surface of the substrate is simultaneously anodized and modified by incorporation of the foreign particles into the anodic layer. Resulting coatings of mixed composition of better adhesion and corrosion resistance with respect to cataphoretically-deposited coatings are obtained.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":"1 1","pages":""},"PeriodicalIF":1.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68516583","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Chemical reactivity of alliin and its molecular interactions with the M proteasepro of SARS-COV-2 蒜素的化学反应性及其与SARS-COV-2 M蛋白酶pro的分子相互作用

4区化学

Journal of The Serbian Chemical Society Pub Date : 2023-01-01 DOI: 10.2298/jsc230817078l

Wendolyne López-Orozco, Humberto Mendoza-Huizar, Giaan Álvarez-Romero, Jesús Torres-Valencia, Maricruz Sanchez-Zavala

{"title":"Chemical reactivity of alliin and its molecular interactions with the M proteasepro of SARS-COV-2","authors":"Wendolyne López-Orozco, Humberto Mendoza-Huizar, Giaan Álvarez-Romero, Jesús Torres-Valencia, Maricruz Sanchez-Zavala","doi":"10.2298/jsc230817078l","DOIUrl":"https://doi.org/10.2298/jsc230817078l","url":null,"abstract":"In the present work a computational study of the chemical reactivity of alliin at the X/DGDZVP level of theory (where X=B3LYP, M06, M06L and wB97XD) was performed. The distribution of active sites on alliin was determined by evaluating the Fukui function. For electrophilic attacks, the more reactive sites are on the carbon atoms of the prop-2-ene moiety. The more active sites for nucleophilic attacks are located on the thioether group. In the case of free radical attacks, the more reactive sites are on the carbonyl, thioether and prop-2-ene moieties. Additionally, the molecular docking study revealed that, alliin is able to dock to the Mproteasepro of SARS-CoV-2 through interactions with the catalytic CYS145-HSD164 dyad via Van der Waals interactions, with MET49 with interactions alkyl-type ions and with PHE140 by hydrogen bonds. Also, the molecular dynamic study indicates that alliin remains in the pocket site. Last result suggests that this molecule is a potential candidate for further in vitro evaluation as a drug for the treatment of the major protease-based SARS-CoV-2 virus.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":"22 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135009393","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Recovery of copper from printed circuit boards (PCBS) using shaking table 用振动台回收印刷电路板(pcb)中的铜

IF 1 4区化学

Journal of The Serbian Chemical Society Pub Date : 2023-01-01 DOI: 10.2298/jsc230316056g

Özge Gök, Şen Akar

{"title":"Recovery of copper from printed circuit boards (PCBS) using shaking table","authors":"Özge Gök, Şen Akar","doi":"10.2298/jsc230316056g","DOIUrl":"https://doi.org/10.2298/jsc230316056g","url":null,"abstract":"In recent years, there has been a growing focus on the reuse of metallic components from waste electrical and electronic equipment (WEEE) which refers to electrical and electronic equipment that has become obsolete, stopped working, or developed defects during production. In this research, shaking table was selected as a gravity concentration tool for the recovery of copper from the light components. The flowsheet included comminution, gravimetric concentration and physical/chemical characterization of feed material and products. The process parameters were deck angle (degrees), motion frequency (Hz), wash water rate (Lpm), and particle size diameter. The Box Behnken Design (BBD) was used to optimize the performance of the wet shaking table and to identify the ideal combination of its operating parameters. By analysing the experimental design, it was found that the optimal settings for deck angle, motion frequency, wash water rate, and particle size diameter were 2 degrees, 50 Hz, 12 Lpm, and -500+300 mm, respectively. These optimal settings were located near the central points of the experimental design, suggesting that the actual optimal point could be within the design space.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":"1 1","pages":""},"PeriodicalIF":1.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68517146","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Binding interactions of actinomycin D anticancer drug with bile salts micelles 放线菌素D抗癌药物与胆盐胶束的结合作用

IF 1 4区化学

Journal of The Serbian Chemical Society Pub Date : 2023-01-01 DOI: 10.2298/jsc221102004t

A. Toader, I. Dascalu, E. Neacsu, M. Enache

引用次数: 2

Diversifying the chloroquinoline scaffold against SARS-COV-2 main protease: Virtual screening approach using cross-docking, sitemap analysis and molecular dynamics simulation 抗SARS-COV-2主要蛋白酶的多样化氯喹啉支架:基于交叉对接、站点图分析和分子动力学模拟的虚拟筛选方法

IF 1 4区化学

Journal of The Serbian Chemical Society Pub Date : 2023-01-01 DOI: 10.2298/jsc221017003a

Mohamed Aissaoui, B. Belhani, Abdelmoumen Boulebnane, A. Bouzina, S. Djilani

{"title":"Diversifying the chloroquinoline scaffold against SARS-COV-2 main protease: Virtual screening approach using cross-docking, sitemap analysis and molecular dynamics simulation","authors":"Mohamed Aissaoui, B. Belhani, Abdelmoumen Boulebnane, A. Bouzina, S. Djilani","doi":"10.2298/jsc221017003a","DOIUrl":"https://doi.org/10.2298/jsc221017003a","url":null,"abstract":"The absence of designated coronavirus disease 19 (Covid-19) remedies and lack of treatment protocols drove scientists to propose new small molecules and to attempt to repurpose existing drugs against various targets of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) in order to bring forward efficient solutions. The main protease (Mpro) is one of the most promising drug targets due to its crucial role in fighting viral replication. Several antiviral drugs have been used in an attempt to overcome the pandemic, such as Hydroxychloroquine (HCQ). Despite its perceived positive outcomes in the beginning of the disease, HCQ was associated with a few drawbacks such as insolubility, toxicity, and cardiac adverse effects. Therefore, in the present study, we have performed a structure-based virtual screening approach to identify structurally modified ligands of chloroquinoline (CQ) scaffold with good solubility, absorption, and permeation aiming to eventually suggest a more dependable alternative. PDB ID: 7BRP Mpro was chosen as the most reliable receptor after cross-docking calculation using 30 crystal structures. Then, a SiteMap analysis was carried out and a total of 231,456 structurally modified compounds of CQ scaffold were suggested. After Lipinski criteria filtration, 64,312 molecules were docked and their MM-GBSA free binding energy was calculated. Next, ADME descriptors were calculated, and 12 molecules with ADME properties better than that of HCQ were identified. The resultant molecules were subjected to molecular dynamics (MD) simulation for 100 ns. The results of the study indicate that 3 molecules (CQ_22; CQ_2 and CQ_56) show better interactions and stability with the Mpro receptor. Binding interaction analysis indicates that GLU143, THR26, and HIS41 amino acids are potential binding hot-spot residues for the remaining 3 ligands.","PeriodicalId":17489,"journal":{"name":"Journal of The Serbian Chemical Society","volume":"1 1","pages":""},"PeriodicalIF":1.0,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"68515720","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1