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

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Title: Benzothiazinone analogs as Anti-Mycobacterium tuberculosis DprE1 irreversible inhibitors: Covalent docking, validation, and molecular dynamics simulations.
Authors: Ibrahim MAA; 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., Mahmoud DGM; Faculty of Science, Chemistry Department, Computational Chemistry Laboratory, Minia University, Minia, Egypt., Abdelrahman AHM; Faculty of Science, Chemistry Department, Computational Chemistry Laboratory, Minia University, Minia, Egypt., Abdeljawaad KAA; Faculty of Science, Chemistry Department, Computational Chemistry Laboratory, Minia University, Minia, Egypt., Mekhemer GAH; Faculty of Science, Chemistry Department, Computational Chemistry Laboratory, Minia University, Minia, Egypt., Shoeib T; Department of Chemistry, The American University in Cairo, New Cairo, Egypt., El-Tayeb MA; Department of Botany and Microbiology, College of Science, King Saud University, Riyadh, Saudi Arabia., Sidhom PA; Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Tanta University, Tanta, Egypt., Paré PW; Department of Chemistry & Biochemistry, Texas Tech University, Lubbock, TX, United States of America., Hegazy MF; Department of Pharmaceutical Biology, Institute of Pharmaceutical and Biomedical Sciences, Johannes Gutenberg University, Mainz, Germany.
Source: PloS one [PLoS One] 2024 Nov 25; Vol. 19 (11), pp. e0314422. Date of Electronic Publication: 2024 Nov 25 (Print Publication: 2024).
Publication Type: Journal Article
Journal Info: Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet ISSN: 1932-6203 (Electronic) Linking ISSN: 19326203 NLM ISO Abbreviation: PLoS One Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: Benzothiazinone analogs as Anti-Mycobacterium tuberculosis DprE1 irreversible inhibitors: Covalent docking, validation, and molecular dynamics simulations.
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  Data: <searchLink fieldCode="AU" term="%22Ibrahim+MAA%22">Ibrahim MAA</searchLink>; 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.<br /><searchLink fieldCode="AU" term="%22Mahmoud+DGM%22">Mahmoud DGM</searchLink>; Faculty of Science, Chemistry Department, Computational Chemistry Laboratory, Minia University, Minia, Egypt.<br /><searchLink fieldCode="AU" term="%22Abdelrahman+AHM%22">Abdelrahman AHM</searchLink>; Faculty of Science, Chemistry Department, Computational Chemistry Laboratory, Minia University, Minia, Egypt.<br /><searchLink fieldCode="AU" term="%22Abdeljawaad+KAA%22">Abdeljawaad KAA</searchLink>; Faculty of Science, Chemistry Department, Computational Chemistry Laboratory, Minia University, Minia, Egypt.<br /><searchLink fieldCode="AU" term="%22Mekhemer+GAH%22">Mekhemer GAH</searchLink>; Faculty of Science, Chemistry Department, Computational Chemistry Laboratory, Minia University, Minia, Egypt.<br /><searchLink fieldCode="AU" term="%22Shoeib+T%22">Shoeib T</searchLink>; Department of Chemistry, The American University in Cairo, New Cairo, Egypt.<br /><searchLink fieldCode="AU" term="%22El-Tayeb+MA%22">El-Tayeb MA</searchLink>; Department of Botany and Microbiology, College of Science, King Saud University, Riyadh, Saudi Arabia.<br /><searchLink fieldCode="AU" term="%22Sidhom+PA%22">Sidhom PA</searchLink>; Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Tanta University, Tanta, Egypt.<br /><searchLink fieldCode="AU" term="%22Paré+PW%22">Paré PW</searchLink>; Department of Chemistry & Biochemistry, Texas Tech University, Lubbock, TX, United States of America.<br /><searchLink fieldCode="AU" term="%22Hegazy+MF%22">Hegazy MF</searchLink>; Department of Pharmaceutical Biology, Institute of Pharmaceutical and Biomedical Sciences, Johannes Gutenberg University, Mainz, Germany.
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  Data: <searchLink fieldCode="JN" term="%22101285081%22">PloS one</searchLink> [PLoS One] 2024 Nov 25; Vol. 19 (11), pp. e0314422. <i>Date of Electronic Publication: </i>2024 Nov 25 (<i>Print Publication: </i>2024).
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