Discovery of novel and potent InhA inhibitors by an screening and pharmacokinetic prediction.

screening approaches were performed to discover novel InhA inhibitors. Candidate InhA inhibitors were obtained from the combination of virtual screening and pharmacokinetic prediction. In addition, molecular mechanics Poisson-Boltzmann surface area, molecular mechanics Generalized Born surface area and WaterSwap methods were performed to investigate the binding interactions and binding energy of candidate compounds.