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Updated: Jul 5, 2026
System for Efficacy and Cytotoxicity Screening of Inhibitors Targeting Intracellular Mycobacterium tuberculosis
Published on: April 5, 2017
Structure-based prediction of Mycobacterium tuberculosis shikimate kinase inhibitors by high-throughput virtual
Aldo Segura-Cabrera1, Mario A Rodríguez-Pérez
1Laboratorio de Biomedicina Molecular, Centro de Biotecnología Genómica, Instituto Politécnico Nacional, Blvd. del Maestro esquina Elías Piña, Col. Narciso Mendoza, 88710, Cd. Reynosa, Tamaulipas, Mexico. asegurac@ipn.mx
Abstract:
A structure-based virtual screening protocol was used to predict Mycobacterium tuberculosis shikimate kinase (MtSk) inhibitors. Docking simulations were performed using eHiTS software and 644 drug-like compounds were identified as potential inhibitors. Forty-two percent of such inhibitors had a structural relationship to a triazole or a tetrazole heteroaromatic system which may provide a candidate lead for the discovery of MtSk inhibitors.
