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Vietnam Journal of Chemistry最新文献

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Theoretical study on inhibitability of some natural alkaloids against influenza virus hemagglutinin and SARS‐CoV‐2 main protease 几种天然生物碱对流感病毒血凝素和SARS - CoV - 2主要蛋白酶抑制作用的理论研究
IF 0.9
Vietnam Journal of Chemistry Pub Date : 2022-05-17 DOI: 10.1002/vjch.202100175
Thanh Q. Bui, Nguyen Thi Thanh Hai, Tran Van Chen, P. Quy, Ly Nguyen Hai Du, T. Cuong, Nguyen Thanh Triet, Nguyen Thi Thu Thuy, N. Nhung
{"title":"Theoretical study on inhibitability of some natural alkaloids against influenza virus hemagglutinin and SARS‐CoV‐2 main protease","authors":"Thanh Q. Bui, Nguyen Thi Thanh Hai, Tran Van Chen, P. Quy, Ly Nguyen Hai Du, T. Cuong, Nguyen Thanh Triet, Nguyen Thi Thu Thuy, N. Nhung","doi":"10.1002/vjch.202100175","DOIUrl":"https://doi.org/10.1002/vjch.202100175","url":null,"abstract":"Abstract Berberine (V1), lycorine (V2), hemanthamine (V3), aloperin (V4), dendrobine (V5) possess structural frameworks resembling known anti‐influenza and anti‐SARS‐CoV‐2 drugs, thus subjected for a computational screening. Their quantum properties were examined using density functional theory (DFT); the ligand‐protein inhibitability was evaluated using molecular docking simulation; physicochemical properties were obtained from QSARIS‐based analysis in reference to Lipinski's rule of five; pharmacokinetic parameters were assessed by ADMET‐based analysis. DFT calculations indicate that there are no abnormal bonding constraints observed; NBO analysis suggests all possessing favorable electric configurations for intermolecular inhibition. Regarding ligand‐2VIU, the order for static inhibitability is V3‐2VIU > V2‐2VIU > V1‐2VIU > V5‐2VIU > V4‐2VIU; Regarding ligand‐6LU7, the corresponding order follows: V2‐6LU7 > V3‐6LU7 > V1‐6LU7 > V5‐6LU7 > V4‐6LU7. An exceptional hydrophilic bonding (π‐cation) with the associated Gibbs free energy of ‐10.9 kcal.mol‐1 is detected in inhibitory complex V1‐2VIU. QSARIS‐based analysis reveals that all the candidates are highly bio‐compatible. ADMET‐based analysis specifies V2 and V3 as being safe and suitable for the use as orally administrated drugs. The results encourage further investigations for more in‐depth mechanisms and experimental validations, such as molecular dynamics simulation and in vitro enzyme assays.","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2022-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90137613","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
In silico screening of natural antivirals as potential inhibitors of SARS‐CoV‐2 virus 天然抗病毒药物作为SARS - CoV - 2病毒潜在抑制剂的计算机筛选
IF 0.9
Vietnam Journal of Chemistry Pub Date : 2022-04-01 DOI: 10.1002/vjch.202100187
T. Hằng, Do Thi Hong Khanh, B. Tùng
{"title":"In silico screening of natural antivirals as potential inhibitors of SARS‐CoV‐2 virus","authors":"T. Hằng, Do Thi Hong Khanh, B. Tùng","doi":"10.1002/vjch.202100187","DOIUrl":"https://doi.org/10.1002/vjch.202100187","url":null,"abstract":"Abstract Coronavirus infectious disease 2019 (COVID‐19) is an infectious disease of the human respiratory tract caused by the SARS‐CoV‐2 virus. Spike protein is a class I glycoprotein trimeric TM involved in viral entry and infection. Four major targets to inhibit the SARS‐CoV‐2 virus are spike protein, angiotensin‐converting enzyme 2 (ACE2), main protease and the enzyme RNA‐dependent RNA polymerase (RdRp). In this study, we evaluated the inhibitory potential of natural antiviral compounds against spike protein, ACE2, main protease, RdRp targets by molecular docking and molecular dynamics simulations. Lipinski Rule of Five was used to evaluate the drug‐like properties of these compounds. The pkCSM tool was used to assess the pharmacokinetic parameters of prospective substances. Based on the ChemFaces database, we have collected 273 natural antiviral compounds. The results showed that the 7/273 compounds with the most potential to inhibit SARS‐CoV‐2 were: hinokiflavone, sotetsuflavone, mulberroside C, daphnoretin, morellic acid, digitoxin, and hypericin. Among them, sotetsuflavone is the most potent compound that inhibits four targets, with drug‐like properties, good intestinal absorption, and low toxicity. The molecular dynamics simulation results of the complexes are also relatively stable. As a results, in vitro and in vivo test should be carried out to verify the potential for COVID‐19 treatment of this compound.","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2022-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84443870","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: 1
Spectroscopic (FTIR and UV), quantum Chemical, antifungal and antioxidant investigations of (E)-7-(4-(trifluoromethyl)benzylidene)-1,2,6,7-tetrahydro-8H-indeno[5,4-b]furan-8-one: A combined experimental and theoretical study (E)-7-(4-(三氟甲基)苄基)-1,2,6,7-四氢- 8h -吲哚[5,4-b]呋喃-8-酮的光谱(FTIR和UV)、量子化学、抗真菌和抗氧化研究:实验和理论相结合的研究
IF 0.9
Vietnam Journal of Chemistry Pub Date : 2021-10-01 DOI: 10.1002/VJCH.202100034
V. A. Adole, R. More, R. Shinde, Sunil L. Dhonnar, Bapusonu Jagdale, S. Shinde, A. V. Patil, T. B. Pawar
{"title":"Spectroscopic (FTIR and UV), quantum Chemical, antifungal and antioxidant investigations of (E)-7-(4-(trifluoromethyl)benzylidene)-1,2,6,7-tetrahydro-8H-indeno[5,4-b]furan-8-one: A combined experimental and theoretical study","authors":"V. A. Adole, R. More, R. Shinde, Sunil L. Dhonnar, Bapusonu Jagdale, S. Shinde, A. V. Patil, T. B. Pawar","doi":"10.1002/VJCH.202100034","DOIUrl":"https://doi.org/10.1002/VJCH.202100034","url":null,"abstract":"","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2021-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74058355","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: 1
Mg2+ embedded MIL-101(Cr)-NH2 framework for improved CO2 adsorption and CO2/N2 selectivity Mg2+包埋MIL-101(Cr)-NH2框架改善CO2吸附和CO2/N2选择性
IF 0.9
Vietnam Journal of Chemistry Pub Date : 2021-10-01 DOI: 10.1002/VJCH.202100035
Duong Tuan Quang
{"title":"Mg2+ embedded MIL-101(Cr)-NH2 framework for improved CO2 adsorption and CO2/N2 selectivity","authors":"Duong Tuan Quang","doi":"10.1002/VJCH.202100035","DOIUrl":"https://doi.org/10.1002/VJCH.202100035","url":null,"abstract":"","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2021-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84184951","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
Cytotoxic and antimicrobial benzodiazepine and phenolic metabolites from Aspergillus ostianus IMBC-NMTP03 ostianus Aspergillus IMBC-NMTP03的细胞毒性和抗菌苯二氮卓和酚类代谢物
IF 0.9
Vietnam Journal of Chemistry Pub Date : 2021-10-01 DOI: 10.1002/VJCH.202100032
T. Quang, Le Ngoc Anh, T. H. Hanh, N. X. Cuong, N. Ngan, N. Q. Trung, N. H. Nam
{"title":"Cytotoxic and antimicrobial benzodiazepine and phenolic metabolites from Aspergillus ostianus IMBC-NMTP03","authors":"T. Quang, Le Ngoc Anh, T. H. Hanh, N. X. Cuong, N. Ngan, N. Q. Trung, N. H. Nam","doi":"10.1002/VJCH.202100032","DOIUrl":"https://doi.org/10.1002/VJCH.202100032","url":null,"abstract":"","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2021-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81396453","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: 1
Highly efficient in-situ sulfur doped graphitic carbon nitride nanoplates as an artificial photosynthetic system for NADH regeneration 高效原位硫掺杂石墨氮化碳纳米片作为NADH再生的人工光合系统
IF 0.9
Vietnam Journal of Chemistry Pub Date : 2021-10-01 DOI: 10.1002/VJCH.202000220
S. K. Gupta, Abhishek Gupta, R. Yadav, Ajeet Singh, B. Yadav
{"title":"Highly efficient in-situ sulfur doped graphitic carbon nitride nanoplates as an artificial photosynthetic system for NADH regeneration","authors":"S. K. Gupta, Abhishek Gupta, R. Yadav, Ajeet Singh, B. Yadav","doi":"10.1002/VJCH.202000220","DOIUrl":"https://doi.org/10.1002/VJCH.202000220","url":null,"abstract":"","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2021-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79018245","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: 3
Synthesis of 1,1’-diphenyl-2-thienyl-2’-(4-substituted-styryl)ethenes via oxidative Heck coupling reaction and photophysical studies 氧化Heck偶联反应合成1,1′-二苯基-2-噻基-2′-(4-取代苯基)乙烯及其光物理研究
IF 0.9
Vietnam Journal of Chemistry Pub Date : 2021-10-01 DOI: 10.1002/VJCH.202000197
Lê Tín Thanh, Dang Xuan Hai, N. Hien, Lê Thị Hồng Hải, Lê Thanh Thanh, D. Tung
{"title":"Synthesis of 1,1’-diphenyl-2-thienyl-2’-(4-substituted-styryl)ethenes via oxidative Heck coupling reaction and photophysical studies","authors":"Lê Tín Thanh, Dang Xuan Hai, N. Hien, Lê Thị Hồng Hải, Lê Thanh Thanh, D. Tung","doi":"10.1002/VJCH.202000197","DOIUrl":"https://doi.org/10.1002/VJCH.202000197","url":null,"abstract":"","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2021-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75580204","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
Modified bis-tetrahydrofuran inhibitors toward improved binding to HIV-1 proteases 改进的双-四氢呋喃抑制剂改善与HIV-1蛋白酶的结合
IF 0.9
Vietnam Journal of Chemistry Pub Date : 2021-10-01 DOI: 10.1002/VJCH.202000179
J. Paulin, Francisco C. Franco
{"title":"Modified bis-tetrahydrofuran inhibitors toward improved binding to HIV-1 proteases","authors":"J. Paulin, Francisco C. Franco","doi":"10.1002/VJCH.202000179","DOIUrl":"https://doi.org/10.1002/VJCH.202000179","url":null,"abstract":"","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2021-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76872314","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
Electrochemical determination of acetaminophen in pharmaceutical formulations and human urine using Ag-Au bimetallic nanoparticles modified electrode 银金双金属纳米粒子修饰电极电化学测定药物配方和人尿中的对乙酰氨基酚
IF 0.9
Vietnam Journal of Chemistry Pub Date : 2021-10-01 DOI: 10.1002/VJCH.202100018
Ton Nu My Phuong, P. Diem, Tran Thanh Tam Toan, Nguyen Hai Phong, P. K. Lieu, L. Son, Tran Thai Hoa, Dinh Quang Khieu
{"title":"Electrochemical determination of acetaminophen in pharmaceutical formulations and human urine using Ag-Au bimetallic nanoparticles modified electrode","authors":"Ton Nu My Phuong, P. Diem, Tran Thanh Tam Toan, Nguyen Hai Phong, P. K. Lieu, L. Son, Tran Thai Hoa, Dinh Quang Khieu","doi":"10.1002/VJCH.202100018","DOIUrl":"https://doi.org/10.1002/VJCH.202100018","url":null,"abstract":"","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2021-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77671010","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: 1
Visible light photocatalytic degradation of organic dyes using W-modified TiO2/SiO2 catalyst w改性TiO2/SiO2催化剂在可见光催化降解有机染料中的应用
IF 0.9
Vietnam Journal of Chemistry Pub Date : 2021-10-01 DOI: 10.1002/VJCH.202100016
N. Hung, Bùi Thị Minh Nguyệt, N. H. Nghi, Vo Thang Nguyen, Thai Vu Binh, N. T. Tu, Nguyen Nho Dung, Dinh Quang Khieu
{"title":"Visible light photocatalytic degradation of organic dyes using W-modified TiO2/SiO2 catalyst","authors":"N. Hung, Bùi Thị Minh Nguyệt, N. H. Nghi, Vo Thang Nguyen, Thai Vu Binh, N. T. Tu, Nguyen Nho Dung, Dinh Quang Khieu","doi":"10.1002/VJCH.202100016","DOIUrl":"https://doi.org/10.1002/VJCH.202100016","url":null,"abstract":"","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2021-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73322642","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: 4
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