Islam, Md AtaulPillay, Tahir S.2017-04-242017-08Islam, MD & Pillay, TS 2017, 'Identification of promising DNA GyrB inhibitors for Tuberculosis using pharmacophore-based virtual screening, molecular docking and molecular dynamics studies', Chemical Biology and Drug Design, vol. 90, no. 2, pp. 282-296.1747-0277 (print)1747-0285 (online)10.1111/cbdd.12949http://hdl.handle.net/2263/60026In the current study, we searched for potential DNA GyrB inhibitors using pharmacophorebased virtual screening followed by molecular docking and molecular dynamics simulation approaches. For this purpose, a set of 248 DNA GyrB inhibitors were collected from the literature and a well-validated pharmacophore model was generated. The best pharmacophore model explained that two each of hydrogen bond acceptor and hydrophobicity were critical for inhibition of DNA GyrB. Good statistical results of the pharmacophore model indicated that the model was robust in nature. Virtual screening of molecular databases revealed three molecules as potential antimycobacterial agents. The final screened promising compounds were evaluated in molecular docking and molecular dynamics simulation studies. In the molecular dynamics studies, RMSD and RMSF values undoubtedly explained that the screened compounds formed stable complexes with DNA GyrB. Therefore it can be concluded that the compounds identified may have potential for the treatment of TB.en© 2017 John Wiley & Sons A/S. This is the pre-peer reviewed version of the following article : Identification of promising DNA GyrB inhibitors for Tuberculosis using pharmacophore-based virtual screening, molecular docking and molecular dynamics studies, Chemical Biology and Drug Design, vol. 90, no. 2, pp. 282-296, 2017. doi : 10.1111/cbdd.12949. The definite version is available at : http://onlinelibrary.wiley.comjournal/10.1111/(ISSN)1747-0285.DNA gyrasePharmacophoreMolecular dockingVirtual screeningMolecular dynamicsHealth sciences articles SDG-03SDG-03: Good health and well-beingHealth sciences articles SDG-17SDG-17: Partnerships for the goalsPostprint Article