Journal
CHEMICAL BIOLOGY & DRUG DESIGN
Volume 82, Issue 2, Pages 205-215Publisher
WILEY
DOI: 10.1111/cbdd.12152
Keywords
computer-aided drug design; Gyrase B inhibitors; hybrid virtual screening
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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.
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