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首页> PloS one> Benzothiazinone analogs as Anti-Mycobacterium tuberculosis DprE1 irreversible inhibitors: Covalent docking, validation, and molecular dynamics simulations.

Benzothiazinone analogs as Anti-Mycobacterium tuberculosis DprE1 irreversible inhibitors: Covalent docking, validation, and molecular dynamics simulations.

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作者： Mahmoud A A,Ibrahim ^[1] ; Doaa G M,Mahmoud ^[2] ; Alaa H M,Abdelrahman ^[2] ; Khlood A A,Abdeljawaad ^[2] ; Gamal A H,Mekhemer ^[2] ; Tamer,Shoeib ^[3] ; Mohamed A,El-Tayeb ^[4] ; Peter A,Sidhom ^[5] ; Paul W,Paré ^[6] ; Mohamed-Elamir F,Hegazy ^[7]

作者单位： Faculty of Science, Chemistry Department, Computational Chemistry Laboratory, Minia University, Minia, Egypt.;School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban, South Africa. ^[1] Faculty of Science, Chemistry Department, Computational Chemistry Laboratory, Minia University, Minia, Egypt. ^[2] Department of Chemistry, The American University in Cairo, New Cairo, Egypt. ^[3] Department of Botany and Microbiology, College of Science, King Saud University, Riyadh, Saudi Arabia. ^[4] Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Tanta University, Tanta, Egypt. ^[5] Department of Chemistry & Biochemistry, Texas Tech University, Lubbock, TX, United States of America. ^[6] Department of Pharmaceutical Biology, Institute of Pharmaceutical and Biomedical Sciences, Johannes Gutenberg University, Mainz, Germany. ^[7]

主题词结核分枝杆菌(Mycobacterium tuberculosis);抗结核药(Antitubercular Agents);分子动力学模拟(Molecular Dynamics Simulation);醇氧化还原酶类(Alcohol Oxidoreductases);噻嗪类(Thiazines);细菌蛋白质类(Bacterial Proteins);人类(Humans);酶抑制剂(Enzyme Inhibitors);哌嗪类(Piperazines)

DOI 10.1371/journal.pone.0314422

PMID 39585898

发布时间 2024-11-27

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