Molecular modelling and competitive inhibition of a Mycobacterium tuberculosis multidrug-resistance efflux pump

• Published in: Journal of molecular graphics & modelling Vol. 87; pp. 98 - 108
• Main Authors: Scaini, Joāo Luís Rheingantz, Camargo, Alex Dias, Seus, Vinicius Rosa, von Groll, Andrea, Werhli, Adriano Velasque, da Silva, Pedro Eduardo Almeida, Machado, Karina dos Santos
• Format: Journal Article
• Language: English
• Published: United States Elsevier Inc 01.03.2019
• Subjects: Antitubercular Agents - chemistry; Antitubercular Agents - pharmacology; Bacterial Proteins - antagonists & inhibitors; Bacterial Proteins - chemistry; Drug Resistance, Multiple, Bacterial - drug effects; Efflux inhibitors; Humans; Lipid Bilayers - chemistry; Membrane Transport Proteins - chemistry; Models, Molecular; Molecular Conformation; Molecular docking; Molecular Docking Simulation; Molecular dynamics; Molecular Dynamics Simulation; Mycobacterium tuberculosis - drug effects; Mycobacterium tuberculosis - metabolism; Reproducibility of Results; Structure-Activity Relationship; Tap effux pump; Tuberculosis; Molecular dynamics; Tuberculosis; Tap effux pump; Efflux inhibitors; Molecular docking

Tuberculosis is a major cause of mortality and morbidity in developing countries, and the emergency of multidrug and extensive drug resistance cases is an utmost issue on the control of the disease. Despite the efforts on the development of new antibiotics, eventually there will be strains resistant...