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Exploring the bioactivity of pentacyclic triterpenoids as potential antimycobacterial nutraceutics: Insights through comparative biomolecular modelling.

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第一作者： Gideon F,Tolufashe

第一单位： Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal. Electronic address: gtolufashe@gmail.com.

作者： Gideon F,Tolufashe ^[1] ; Monsurat M,Lawal ^[2] ; Krishna K,Govender ^[3] ; Francis O,Shode ^[4] ; Thishana,Singh ^[5]

作者单位： Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal. Electronic address: gtolufashe@gmail.com. ^[1] School of Chemistry and Physics University of Kwazulu-Natal Private Bag X54001, Durban, 4000, South Africa. Electronic address: lawalmonsurat635@gmail.com. ^[2] Department of Chemical Sciences, University of Johannesburg, P. O. Box 17011, Doornfontein Campus, 2028, Johannesburg, South Africa; Council for Scientific and Industrial Research, National Integrated Cyber Infrastructure, Centre for High Performance Computing, 15 Lower Hope Road, Rosebank, Cape Town, 7700, South Africa. Electronic address: kgovender3@csir.co.za. ^[3] Department of Biotechnology and Food Technology, Durban University of Technology Durban 4001, South Africa. Electronic address: francisshode@gmail.com. ^[4] School of Chemistry and Physics University of Kwazulu-Natal Private Bag X54001, Durban, 4000, South Africa. Electronic address: singht1@ukzn.ac.za. ^[5]

关键词 Binding free energy FadA5 Hybrid QM/MM (ONIOM)Molecular dynamics (MD)Mycobacterium tuberculosis Pentacyclic triterpenoids

医学主题词抗菌药(Anti-Bacterial Agents);分子动力学模拟(Molecular Dynamics Simulation);结核分枝杆菌(Mycobacterium tuberculosis);齐墩果酸(Oleanolic Acid);三萜类(Triterpenes)

DOI 10.1016/j.jmgm.2021.107900

PMID 33780786

发布时间 2021-06-21

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准确一般字义偏差语意偏离译文作用小提交