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. |
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| 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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| ISSN: | 1932-6203 |
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| DOI: | 10.1371/journal.pone.0314422 |
