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

Mycobacterium tuberculosis is a lethal human pathogen, with the key flavoenzyme for catalyzing bacterial cell-wall biosynthesis, decaprenylphosphoryl-D-ribose oxidase (DprE1), considered an Achilles heal for tuberculosis (TB) progression. Inhibition of DprE1 blocks cell wall biosynthesis and is a hi...

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Veröffentlicht in:	PloS one 2024-11, Vol.19 (11), p.e0314422
Hauptverfasser:	Ibrahim, Mahmoud A A, Mahmoud, Doaa G M, Abdelrahman, Alaa H M, Abdeljawaad, Khlood A A, Mekhemer, Gamal A H, Shoeib, Tamer, El-Tayeb, Mohamed A, Sidhom, Peter A, Paré, Paul W, Hegazy, Mohamed-Elamir F
Format:	Artikel
Sprache:	eng
Schlagworte:	Alcohol Oxidoreductases - antagonists & inhibitors Alcohol Oxidoreductases - chemistry Alcohol Oxidoreductases - metabolism Analogs Analysis Antibiotics Antitubercular Agents - chemistry Antitubercular Agents - pharmacology Bacterial Proteins - antagonists & inhibitors Bacterial Proteins - chemistry Bacterial Proteins - metabolism Bioavailability Biology and Life Sciences Biosynthesis Care and treatment Cell walls Chemical bonds Clinical trials Computer and Information Sciences Covalence D-Ribose Development and progression Diagnosis Digital libraries Dosage and administration Drug development Drug resistance Energy Engineering and Technology Enzyme inhibitors Enzyme Inhibitors - chemistry Enzyme Inhibitors - pharmacology Enzymes Force and energy Humans Inhibitors Ligands Mechanics Medicine and Health Sciences Metabolism Methods Molecular docking Molecular Docking Simulation Molecular dynamics Molecular Dynamics Simulation Monosaccharides Mycobacterium tuberculosis Mycobacterium tuberculosis - drug effects Mycobacterium tuberculosis - enzymology Oxidases Pharmacokinetics Physical Sciences Physiological aspects Piperazines Prevention Research and Analysis Methods Ribose Risk factors Simulation Simulation methods Sugars Thiazines - chemistry Thiazines - pharmacology Toxicity Tuberculosis Virtual libraries
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