Identification of novel gyrase B inhibitors as potential anti-TB drugs: homology modelling, hybrid virtual screening and molecular dynamics simulations

Abstract

Using an integrated computational approach involving homology modelling, pharmacophore/structure-based virtual screening, molecular dynamics simulations and per-residue energy contribution, 10 compounds were proposed as potential TB inhibitors. Via validated docking calculations, binding free energy calculations showed that the proposed compounds presented better binding affinity with DNA gyrase B when compared to novobiocin. The compiled in silico approach employed in this study may serve as a useful tool in the process of the design and development of drugs, not only against TB, but also for a wide range of biological systems.

Keywords: Gyrase B inhibitors; computer-aided drug design; hybrid virtual screening.