P. Quy, Tran Thi Ai My, Thanh Q. Bui, H. T. Loan, Tran Thi Van Anh, Nguyen Thanh Triet, Duong Tuan Quang, N. Nhung
Abstract Carvone and geraniol, well‐known by their biological activity, could be promising natural inhibitors for angiotensin‐converting enzyme 2 (UniProtKB‐Q9BYF1), SARS‐CoV‐2 main protease (PDB‐6LU7), and SARS‐CoV‐2 spike glycoprotein (PDB‐6VSB). Quantum properties of R‐(‐)‐carvone (CA1), S‐(+)‐carvone (CA2), and trans‐geraniol (GE) were examined using density functional theory (DFT). Their inhibitability towards the targeted proteins was evaluated using molecular docking simulation. Lipinski's criteria were utilised to preliminarily screen drug‐likeness of the potential inhibitors. Quantum analysis suggests that the compounds are highly favourable for intermolecular interaction towards protein structures. The overall inhibitability of the ligands follows the order GE > CA2 > CA1. Their biologically rigid conformation is given by RMSD registering under 2 Å in any systems. The expected inhibition is explainable by topographical complementarity between the inhibitory aducts. All the candidates are predicted compatible with pharmaceutical applications in physiological environments. Their high polarisability is also conducive to inhibitory activity towards highly polarised protein‐structures. The study proposes carvone and geraniol to be promising for natural medication‐assisted agents supporting treatment against infection caused by SARS‐CoV‐2.
{"title":"Molecular docking prediction of carvone and trans‐geraniol inhibitability towards SARS‐CoV‐2","authors":"P. Quy, Tran Thi Ai My, Thanh Q. Bui, H. T. Loan, Tran Thi Van Anh, Nguyen Thanh Triet, Duong Tuan Quang, N. Nhung","doi":"10.1002/vjch.202000175","DOIUrl":"https://doi.org/10.1002/vjch.202000175","url":null,"abstract":"Abstract Carvone and geraniol, well‐known by their biological activity, could be promising natural inhibitors for angiotensin‐converting enzyme 2 (UniProtKB‐Q9BYF1), SARS‐CoV‐2 main protease (PDB‐6LU7), and SARS‐CoV‐2 spike glycoprotein (PDB‐6VSB). Quantum properties of R‐(‐)‐carvone (CA1), S‐(+)‐carvone (CA2), and trans‐geraniol (GE) were examined using density functional theory (DFT). Their inhibitability towards the targeted proteins was evaluated using molecular docking simulation. Lipinski's criteria were utilised to preliminarily screen drug‐likeness of the potential inhibitors. Quantum analysis suggests that the compounds are highly favourable for intermolecular interaction towards protein structures. The overall inhibitability of the ligands follows the order GE > CA2 > CA1. Their biologically rigid conformation is given by RMSD registering under 2 Å in any systems. The expected inhibition is explainable by topographical complementarity between the inhibitory aducts. All the candidates are predicted compatible with pharmaceutical applications in physiological environments. Their high polarisability is also conducive to inhibitory activity towards highly polarised protein‐structures. The study proposes carvone and geraniol to be promising for natural medication‐assisted agents supporting treatment against infection caused by SARS‐CoV‐2.","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":"45 1","pages":"457 - 466"},"PeriodicalIF":0.9,"publicationDate":"2021-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86457330","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}
Le Kieu Hung, H. B. L. Chi, P. Tuyến, N. Trang, D. Son, Trần Thị Ngọc Mai, Nguyen Diep Xuan Ky, Bui Trong Dat, P. Minh, Mai Dinh Tri, N. T. Phat
{"title":"Triterpenoids from Macrosolen bidoupensis Tagane & V.S. Dang whole plant","authors":"Le Kieu Hung, H. B. L. Chi, P. Tuyến, N. Trang, D. Son, Trần Thị Ngọc Mai, Nguyen Diep Xuan Ky, Bui Trong Dat, P. Minh, Mai Dinh Tri, N. T. Phat","doi":"10.1002/VJCH.202000205","DOIUrl":"https://doi.org/10.1002/VJCH.202000205","url":null,"abstract":"","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":"9 1","pages":"475-479"},"PeriodicalIF":0.9,"publicationDate":"2021-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91163294","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. N. Linh, H. M. Nguyet, N. T. Dung, Nguyen Hoa Du, L. T. Tam, P. H. Nam, N. D. Vinh, Nguyen Thien Vuong, Ngo Dai Quang, L. Lu
{"title":"Combination of photothermia and magnetic hyperthermia properties of Fe3O4@Ag hybrid nanoparticles fabricated by seeded-growth solvothermal reaction","authors":"N. N. Linh, H. M. Nguyet, N. T. Dung, Nguyen Hoa Du, L. T. Tam, P. H. Nam, N. D. Vinh, Nguyen Thien Vuong, Ngo Dai Quang, L. Lu","doi":"10.1002/VJCH.202000152","DOIUrl":"https://doi.org/10.1002/VJCH.202000152","url":null,"abstract":"","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":"135 1","pages":"431-439"},"PeriodicalIF":0.9,"publicationDate":"2021-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79529379","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. Cuc, L. T. Quyen, Ho Cong Hau, N. Cam, V. T. Ngan, N. T. Trung
{"title":"Effect of substituents on complex stability and characteristics of Csp2-H∙∙∙O/S and O/S-H∙∙∙S/Se hydrogen bonds in the systems of monosubstituted selenoformaldehyde with H2O and H2S","authors":"N. Cuc, L. T. Quyen, Ho Cong Hau, N. Cam, V. T. Ngan, N. T. Trung","doi":"10.1002/VJCH.202100029","DOIUrl":"https://doi.org/10.1002/VJCH.202100029","url":null,"abstract":"","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":"109 1","pages":"527-535"},"PeriodicalIF":0.9,"publicationDate":"2021-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80834748","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}
Dang Ngoc Phuong, Ngo Thi Kim Chi, T. L. Minh, Hoang Huu Luat, Chu Quang Truyen, T. D. Lam
{"title":"Preparation of CaCO3 nano and microparticles from phosphogypsum of Dinh Vu DAP plant, Viet Nam","authors":"Dang Ngoc Phuong, Ngo Thi Kim Chi, T. L. Minh, Hoang Huu Luat, Chu Quang Truyen, T. D. Lam","doi":"10.1002/VJCH.202000166","DOIUrl":"https://doi.org/10.1002/VJCH.202000166","url":null,"abstract":"","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":"24 1","pages":"440-445"},"PeriodicalIF":0.9,"publicationDate":"2021-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73791910","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":"Study on fabrication of MnO2/CNTs composite by electrolysis in neutral solution and its applicability as cathode materials in Mg-ion batteries","authors":"Uông Văn Vỹ, L. Quế","doi":"10.1002/VJCH.202000212","DOIUrl":"https://doi.org/10.1002/VJCH.202000212","url":null,"abstract":"","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":"24 1","pages":"494-499"},"PeriodicalIF":0.9,"publicationDate":"2021-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81977788","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}
D. T. Hang, D. T. Trang, P. Yen, N. Cuc, Duong Thi Dung, B. H. Tai, N. X. Nhiem, P. Kiem
{"title":"A new meroterpene lactone and a new alkyl amino alcohol from the Vietnamese marine sponge Hippospongia fistulosa Lendenfeld, 1889","authors":"D. T. Hang, D. T. Trang, P. Yen, N. Cuc, Duong Thi Dung, B. H. Tai, N. X. Nhiem, P. Kiem","doi":"10.1002/VJCH.202100026","DOIUrl":"https://doi.org/10.1002/VJCH.202100026","url":null,"abstract":"","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":"34 1","pages":"522-526"},"PeriodicalIF":0.9,"publicationDate":"2021-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82509277","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}
Surabhi Chaubey, R. Yadav, T. W. Kim, A. Singh, Kuldeep Kumar, B. Yadav
{"title":"Ultrahigh sun-light-responsive/not responsive integrated catalyst for C-S arylation/humidity sensing","authors":"Surabhi Chaubey, R. Yadav, T. W. Kim, A. Singh, Kuldeep Kumar, B. Yadav","doi":"10.1002/VJCH.202000219","DOIUrl":"https://doi.org/10.1002/VJCH.202000219","url":null,"abstract":"","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":"419 1","pages":"500-510"},"PeriodicalIF":0.9,"publicationDate":"2021-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77368564","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. Mondal, A. Acharjee, Ujjwal Mandal, Bidyut Saha
{"title":"Froth flotation process and its application","authors":"S. Mondal, A. Acharjee, Ujjwal Mandal, Bidyut Saha","doi":"10.1002/VJCH.202100010","DOIUrl":"https://doi.org/10.1002/VJCH.202100010","url":null,"abstract":"","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":"315 1","pages":"417-425"},"PeriodicalIF":0.9,"publicationDate":"2021-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76896154","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}
Le Nguyen Thanh, Ha Thi Thoa, N. Oanh, Tran Huu Giap, Vũ Thị Quyền, N. T. T. Ha, D. D. T. Phuong, N. T. Lien, N. T. Hang
{"title":"Cycloartane triterpenoids and biological activities from the propolis of the stingless bee Lisotrigona furva","authors":"Le Nguyen Thanh, Ha Thi Thoa, N. Oanh, Tran Huu Giap, Vũ Thị Quyền, N. T. T. Ha, D. D. T. Phuong, N. T. Lien, N. T. Hang","doi":"10.1002/VJCH.201900143","DOIUrl":"https://doi.org/10.1002/VJCH.201900143","url":null,"abstract":"","PeriodicalId":23525,"journal":{"name":"Vietnam Journal of Chemistry","volume":"36 1","pages":"426-430"},"PeriodicalIF":0.9,"publicationDate":"2021-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74847632","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}
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