Structure-based prediction of Mycobacterium tuberculosis shikimate kinase inhibitors by high-throughput virtual screening

  • Bioorg Med Chem Lett. 2008 Jun 1;18(11):3152-7. doi: 10.1016/j.bmcl.2008.05.003.
Aldo Segura-Cabrera  1 ,  Mario A Rodríguez-Pérez
Affiliations
  • 1. Laboratorio de Biomedicina Molecular, Centro de Biotecnología Genómica, Instituto Politécnico Nacional, Blvd. del Maestro esquina Elías Piña, Col. Narciso Mendoza, 88710, Cd. Reynosa, Tamaulipas, Mexico. [email protected]
PMID: 18486472 DOI: 10.1016/j.bmcl.2008.05.003
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.

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