Molecular Docking Simulation of Small Diverse Chemical Molecules Based Virtual Screening for Treatment of Tuberculosis

摘要

Molecular docking simulation based virtual screening with ligand library having benzotriazole derivatives have been performed to identify possible lead molecules to inhibit cytochrome P450 14α-sterol demethylase (CYP51) enzyme for treatment of tuberculor infection. Further these virtually screened lead molecules having best binding energy are tested for absorption, distribution, metabolism, elimination and toxicity (ADMET) profiling for design of novel lead inhibitors for treatment of tuberculosis infection by using phenomenon of bioisoesterism.