Design, drug likeness and molecular docking of novel molecules for anti- tubercular activity

In the present research work we have tried to design some flavones analogues using molecular modelling Schrodinger software by structure based drug design approach which could prove to be potent for the treatment tuberculosis. For docking purpose, structure of 4RLT was retrieved from the Protein Data Bank, prepared and docked with designed flavones using Schrodinger software. The protein contained co-crystallized ligand 3,7,3’,4’ tetrahydroxyflavone and all the novel molecules were docked at that particular site only to compare the interaction between ligand and residue. About ten flavone molecules were docked against beta-hydroxyacyl-ACP dehydratase HadAB complex and also their ADME properties for dug likeness were predicted using Quik prop tool of Schrodinger software. Seven flavones out of ten showed the best binding affinity, protein residue interaction with good docking score which was comparable to the originally bounded flavone molecule (Fisetin). As per the results obtained it is evident that these molecules can be considered as good candidate for further synthesis and evaluation.