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
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.
{"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}
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.
{"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}
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}
{"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}
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}
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}
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}
{"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}
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}
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}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：