Computational Methods of Drug Designing and Docking studies of Synthesized Derivatives of 5-substiuted-1,3,4-Thidiazole-2-amine

Abstract

A series of 2, 5-disubstitiuted 1,3,4-thidiazole derivatives were synthesized and screened their antimicrobial activities in silico as well as in vitro. In this research article main emphasis on the computational docking methods, with empirical scoring functions are used to predict binding affinities and ligand orientations inside the binding sites of proteins. Topoisomerase targets are widely used as antibacterial activity as per literature review study. In silico and in vitro studies of synthesized derivatives have comparative similar results which can be explained on molecular docking studies and structure activity relationship (SAR). Urea moiety enhances the pharmacological significance of derivatives. It has promoted research work to new direction considering all the factors such as binding sites, TPSA values, Log10P IC50 values and binding energies of the molecules.