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

• Mahmoud A. A. Ibrahim ,

  Roles Conceptualization, Methodology, Project administration, Resources, Software, Supervision, Writing – review & editing

  * E-mail: m.ibrahim@compchem.net (MAAI); t.shoeib@aucegypt.edu (TS); paul.pare@ttu.edu (PWP)

  Affiliations 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

  https://orcid.org/0000-0003-4819-2040

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• Doaa G. M. Mahmoud,

  Roles Data curation, Formal analysis, Investigation, Visualization, Writing – original draft

  Affiliation Faculty of Science, Chemistry Department, Computational Chemistry Laboratory, Minia University, Minia, Egypt

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• Alaa H. M. Abdelrahman,

  Roles Formal analysis, Investigation, Visualization, Writing – original draft

  Affiliation Faculty of Science, Chemistry Department, Computational Chemistry Laboratory, Minia University, Minia, Egypt

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• Khlood A. A. Abdeljawaad,

  Roles Formal analysis, Investigation, Visualization, Writing – original draft

  Affiliation Faculty of Science, Chemistry Department, Computational Chemistry Laboratory, Minia University, Minia, Egypt

  https://orcid.org/0000-0001-8667-664X

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• Gamal A. H. Mekhemer,

  Roles Supervision, Writing – review & editing

  Affiliation Faculty of Science, Chemistry Department, Computational Chemistry Laboratory, Minia University, Minia, Egypt

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• Tamer Shoeib ,

  Roles Resources, Writing – review & editing

  * E-mail: m.ibrahim@compchem.net (MAAI); t.shoeib@aucegypt.edu (TS); paul.pare@ttu.edu (PWP)

  Affiliation Department of Chemistry, The American University in Cairo, New Cairo, Egypt

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• Mohamed A. El-Tayeb,

  Roles Resources, Writing – review & editing

  Affiliation Department of Botany and Microbiology, College of Science, King Saud University, Riyadh, Saudi Arabia

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• Peter A. Sidhom,

  Roles Software, Visualization, Writing – review & editing

  Affiliation Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Tanta University, Tanta, Egypt

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• Paul W. Paré ,

  Roles Writing – review & editing

  * E-mail: m.ibrahim@compchem.net (MAAI); t.shoeib@aucegypt.edu (TS); paul.pare@ttu.edu (PWP)

  Affiliation Department of Chemistry & Biochemistry, Texas Tech University, Lubbock, TX, United States of America

  https://orcid.org/0000-0003-1644-723X

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• Mohamed-Elamir F. Hegazy

  Roles Formal analysis, Writing – review & editing

  Affiliation Department of Pharmaceutical Biology, Institute of Pharmaceutical and Biomedical Sciences, Johannes Gutenberg University, Mainz, Germany

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