Anti-tubercular drug development: computational strategies to identify potential compounds
62 triclosan derivatives were considered out of which 32 compounds have been screened out using molecular docking. DFT based QSAR approach has been applied to these 32 compounds to build a model equation to predict the activities of these compounds. ADMET property calculations were performed on the top compounds. The stability of the compounds was confirmed by MD simulations. The top four compounds could be used as anti-tubercular drug candidates.
triclosan dft qsar admet inha grd molecular dynamics