Abstract:
In 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.
