Moroccan Journal of Chemistry最新文献_第5页

DFT and Molecular docking study of natural molecules proposed for COVID-19 treatment 用于新冠肺炎治疗的天然分子的DFT和分子对接研究

IF 1.1

Moroccan Journal of Chemistry Pub Date : 2021-03-04 DOI: 10.48317/IMIST.PRSM/MORJCHEM-V9I2.21931

H. E. Hadki

{"title":"DFT and Molecular docking study of natural molecules proposed for COVID-19 treatment","authors":"H. E. Hadki","doi":"10.48317/IMIST.PRSM/MORJCHEM-V9I2.21931","DOIUrl":"https://doi.org/10.48317/IMIST.PRSM/MORJCHEM-V9I2.21931","url":null,"abstract":"Abstract Emergence and spread of corona virus disease 2019 (COVID-19), caused by severe respiratory syndrome coronavirus, is considered a public health emergency threatening global health systems, as of June, 2020, It caused a cumulative total of 9,033,423 confirmed cases and more than 469,539 deaths across 215 countries, person to-person transmission has being identified as the route for spreading. So far, the lack of effective vaccines for the treatment or prevention of Covid-19 has further worsened the situation. In this context, the present study aims to assess whether naturally occurring components have an antiviral effect via a computational modeling approach. Density Functional theory (DFT) was performed to estimate the kinetic parameters, frontier molecular orbitals, molecular electrostatic potential as well as chemical reactivity descriptors of various ligands. The results revealed that Crocin and Digitoxigenin exhibited a potential applicant with the lowest resistance to electronic charge transfer with a chemical hardness of 2.19eV and 2.96eV respectively, as well as the lowest HOMO-LUMO difference. In addition to the DFT calculation, a docking simulation study was conducted on the SARS-CoV-2 base protease (PDB: 6LU7) to determine the binding affinity of ligands. The findings show that Crocin exhibits the lowest binding energy of -8.1 Kcal/mol and may be a good inhibitor of CoV-2-SARS compared to hydroxychloroquine and chloroquine, which have a binding affinity of -5.4 and -4.9 Kcal/mol, respectively. The high binding affinity of L3 was assigned to the existence of 14 hydrogen bonds connecting the ligand to the critical amino acid residues of the receptor.","PeriodicalId":18768,"journal":{"name":"Moroccan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":1.1,"publicationDate":"2021-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45426878","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Characterization of the reverse osmosis membrane fouled by Oum Errabia river water of Khenifra city, Morocco 摩洛哥Khenifra市Oum Errabia河水污染反渗透膜的特性研究

IF 1.1

Moroccan Journal of Chemistry Pub Date : 2021-02-18 DOI: 10.48317/IMIST.PRSM/MORJCHEM-V9I1.25140

M. Ennouhi, S. E. Aggadi, L. Hasnaoui, M. Azzouzi, A. Hourch

引用次数: 1

Assessment of soil trace metal contamination of an uncontrolled landfill and its vicinity: the case of the city of ‘Targuist’ (Northern Morocco) 对不受控制的垃圾填埋场及其附近地区土壤微量金属污染的评估：以“Targuist”市为例（摩洛哥北部）

IF 1.1

Moroccan Journal of Chemistry Pub Date : 2021-02-16 DOI: 10.48317/IMIST.PRSM/MORJCHEM-V9I2.23680

Kaouthar Andaloussi, H. Achtak, C. Nakhcha, K. Haboubi, M. Stitou

{"title":"Assessment of soil trace metal contamination of an uncontrolled landfill and its vicinity: the case of the city of ‘Targuist’ (Northern Morocco)","authors":"Kaouthar Andaloussi, H. Achtak, C. Nakhcha, K. Haboubi, M. Stitou","doi":"10.48317/IMIST.PRSM/MORJCHEM-V9I2.23680","DOIUrl":"https://doi.org/10.48317/IMIST.PRSM/MORJCHEM-V9I2.23680","url":null,"abstract":"This study aims to assess, for the first time, soil Trace Metal Elements (TME) contamination level in an uncontrolled landfill and its vicinity of 'Targuist' (town in northern Morocco). Soil samples were collected at two depths (20 and 40cm) from 16 sampling sites. Samples were characterized for their physicochemical parameters (pH, electrical conductivity (EC), organic matter (OM) and total organic carbon (TOC)) and for their TME (copper (Cu), zinc (Zn), cadmium (Cd) and chromium (Cr)) using atomic absorption spectroscopy (ASS). The results show no significant differences between soils sampled at 20cm or 40cm depths regarding the tested parameters. While significant differences between sampling sites In landfill and Out landfill is observed particularly regarding pH, CaCO3, TOC, and Cd. Overall, our results show that soil physicochemical properties follow a spatial variability with decreasing values moving away from the landfill. Regarding TME soil contents, our results show contamination levels in most of the sampling sites of the study area. Furthermore, the total TME concentrations in soils vary according to the type of the studied metal and to the sampling site. Zn, Cu and Cd show significant positive correlations with pH. However, Cd has no correlation with any other trace elements or soil physicochemical properties. Meanwhile, Cr shows a significant negative correlation with Zn and Cu. OM, TOC, CaCO3 and EC are strongly and positively correlated. These results are well illustrated in the outcomes of the Principal Components Analysis and Hierarchical Cluster Analysis.","PeriodicalId":18768,"journal":{"name":"Moroccan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":1.1,"publicationDate":"2021-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42957101","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2

Utilization of Olive Mill Waste in Microbial Electrolysis Cell 橄榄磨废料在微生物电解槽中的利用

IF 1.1

Moroccan Journal of Chemistry Pub Date : 2021-02-14 DOI: 10.48317/IMIST.PRSM/MORJCHEM-V9I1.20653

H. Yemendzhiev, R. Koleva, F. Zerrouq, V. Nenov

引用次数: 1

Nanofiltration and reverse osmosis membrane for nitrate removal: performance study and economic evaluation 纳滤和反渗透膜去除硝酸盐:性能研究和经济评价

IF 1.1

Moroccan Journal of Chemistry Pub Date : 2021-02-14 DOI: 10.48317/IMIST.PRSM/MORJCHEM-V9I1.24357

J. Touir, S. El-ghzizel, H. Belhamidi, F. Elazhar, M. Taky, A. Elmidaoui

{"title":"Nanofiltration and reverse osmosis membrane for nitrate removal: performance study and economic evaluation","authors":"J. Touir, S. El-ghzizel, H. Belhamidi, F. Elazhar, M. Taky, A. Elmidaoui","doi":"10.48317/IMIST.PRSM/MORJCHEM-V9I1.24357","DOIUrl":"https://doi.org/10.48317/IMIST.PRSM/MORJCHEM-V9I1.24357","url":null,"abstract":"Contamination of water with nitrates is a global problem that poses a serious threat to human health. In Morocco, a country characterized by limited water resources, groundwater accounts for almost 32% of total resources. However, 6% of these water resources are estimated to have nitrate levels greater than 50 mg / L, the level recommended by the world health organization for drinking water (WHO) and in some areas of high agricultural activity the nitrate content exceeds 250 mg / L. In the first part of this study, the efficiency of two commercial membranes, Reverse Osmosis and Nanofiltration membranes (Dow-FilmTec) is experimentally compared and assessed for nitrate removal by using real brackish water, containing 850-1100 mg/l of total dissolved solids (TDS) and 119-130 mg/l of nitrate. To accomplish this goal, the influence of operating conditions (pressure, recovery rate) on nitrate removal is discussed. The salt rejection from each membranes and the energy consumption are also calculated to choose the best membrane for nitrate removal and drinking water production. The pilot used in this study (supplied by the French company TIA) is an industrial pilot plant having two modules equipped with various spiral commercial membranes with an area of 7.6 m². The second part of this study estimates the total cost of the produced water by the application of the two studied membranes (NF and RO) for a plant of nitrate removal having a capacity of production of 2400 m 3 /d (100 m 3 /h) corresponding to a water consumption for 50000 capita following the Moroccan standards in rural medium. The design of the plant was carried out based on the experimental results from the first part of the study corresponding to a recovery rate of 83% and 10 bars of pressure. Technically and economically, the work shows that in this case, the NF process appears more suitable than the RO for nitrate removal.","PeriodicalId":18768,"journal":{"name":"Moroccan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":1.1,"publicationDate":"2021-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46461540","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 7

In silico Studies of some potential anti-cancer agents on M19-MEL cell line 一些潜在抗癌药物在M19-MEL细胞系上的硅片研究

IF 1.1

Moroccan Journal of Chemistry Pub Date : 2021-02-14 DOI: 10.48317/IMIST.PRSM/MORJCHEM-V9I2.20575

A. B. Umar

{"title":"In silico Studies of some potential anti-cancer agents on M19-MEL cell line","authors":"A. B. Umar","doi":"10.48317/IMIST.PRSM/MORJCHEM-V9I2.20575","DOIUrl":"https://doi.org/10.48317/IMIST.PRSM/MORJCHEM-V9I2.20575","url":null,"abstract":"The resistance of melanoma cancer cells to the known treatments has become a barrier to the success of chemotherapy. In this research, a quantitative evaluation of the structure-activity relationship (QSAR) was carried out on 57 anti-cancer compounds and some selected potent compounds were screened through Lipinski’s rule and docked. Genetic function algorithm (GFA) was adopted in variables selection and Multiple linear regression (MLR) was used to generate the model. The built QSAR model showed good statistical parameters (( (0.904), (0.885), Q 2 cv (0.873) and (0.779)). The cR⁠ 2 ⁠ P for Y-randomization is 0.749 and the applicability domain was also determined. The predictive ability of the model was found to be satisfactory and could be used to predict the anti-cancer activity of compounds on M19 MEL cell line. 4 most potent compounds were selected among the data set and screened through Lipinski's rule of five filters for oral bioavailability, ADMET risk filter for a drug like features. Later, V600E-BRAF, a known melanoma cancer target was used for docking. Based on the interaction energy and types of interactions involved, the selected compounds were identified as the best hits against V600E-BRAF. This research would help in the lead identification and design of novel drugs.","PeriodicalId":18768,"journal":{"name":"Moroccan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":1.1,"publicationDate":"2021-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42107505","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2

Simultaneous Electrochemical Determination of Dihydroxybenzene Isomers at 1-Butyl-3-Methylimidazolium Hexafluorophosphate Modified Pencil Graphite Electrode 在1-丁基-3-甲基咪唑六氟磷酸修饰铅笔石墨电极上同时电化学测定二羟基苯异构体

IF 1.1

Moroccan Journal of Chemistry Pub Date : 2021-02-14 DOI: 10.48317/IMIST.PRSM/MORJCHEM-V9I2.19188

N. T. Tonu

引用次数: 0

Water reuse after removing a textile dye methyl orange using a recyclable hydrotalcite material 使用可回收的水滑石材料去除纺织染料甲基橙后的水再利用

IF 1.1

Moroccan Journal of Chemistry Pub Date : 2021-02-14 DOI: 10.48317/IMIST.PRSM/MORJCHEM-V9I1.21114

E. Mourid, M. Lakraimi, L. Benaziz, M. Cherkaoui

引用次数: 2

Removal of Crystal Violet dye from aqueous solutions using chemically activated carbons by H3PO4 activation from corn cobs and Corn roots: kinetic and equilibrium isotherm studies 用化学活性炭从玉米芯和玉米根中通过H3PO4活化去除水溶液中的结晶紫染料：动力学和平衡等温线研究

IF 1.1

Moroccan Journal of Chemistry Pub Date : 2021-02-14 DOI: 10.48317/IMIST.PRSM/MORJCHEM-V9I2.22099

C. Tcheka, D. Abia, D. Iya-sou, A. L. T. Tamgue

{"title":"Removal of Crystal Violet dye from aqueous solutions using chemically activated carbons by H3PO4 activation from corn cobs and Corn roots: kinetic and equilibrium isotherm studies","authors":"C. Tcheka, D. Abia, D. Iya-sou, A. L. T. Tamgue","doi":"10.48317/IMIST.PRSM/MORJCHEM-V9I2.22099","DOIUrl":"https://doi.org/10.48317/IMIST.PRSM/MORJCHEM-V9I2.22099","url":null,"abstract":"In this study, corn cobs and corn roots, agricultural by-products and wastes, were used as precursors for preparation of powder activated carbons (PAC-CC and PAC-CR) by chemical activation with H 3 PO 4 . Functional groups on the surface of both adsorbents were determined by using ATR−FTIR spectroscopy, while their specific surfaces area were calculated using methylene blue adsorption method . Removal of Crystal Violet (CV) dye from aqueous medium onto both adsorbents was carried out at optimal pH of 10. The pseudo-first order and pseudo-second-order models were used to study adsorption kinetics. The Langmuir and Freundlich, isotherm models were employed to analyze the adsorption isotherm. CV dye molecules-activated carbon surface interaction revealed CV dye’s monolayer formation over activated carbon’s surface and the involvement of chemisorption, as verified by Langmuir isotherm model and pseudo-second order model, respectively. Langmuir maximum adsorption capacity of PAC-CC and PAC-CR for CV dye were 41.80 mg/g and 35.92 mg/g, respectively. From these results, it can be concluded that the activated carbon prepared from corn cobs or roots as precursor can be used as adsorbent for successful removal of dyes in an aqueous medium.","PeriodicalId":18768,"journal":{"name":"Moroccan Journal of Chemistry","volume":" ","pages":""},"PeriodicalIF":1.1,"publicationDate":"2021-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47641928","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2

XRD/HSA-interactions, Hirshfeld analysis, HOMO/LUMO and MEP of new N'-(di(pyridin-2-yl)methylene DFT)benzohydrazide 新型N′-(二(吡啶-2-基)亚甲基DFT)苯并肼的XRD/ hsa相互作用、Hirshfeld分析、HOMO/LUMO和MEP

IF 1.1

Moroccan Journal of Chemistry Pub Date : 2021-02-14 DOI: 10.48317/IMIST.PRSM/MORJCHEM-V9I1.24349

I. Warad

引用次数: 1