MOLECULAR DOCKING STUDIES FOR ADME, TOXICITY PARAMETER OF THIAZOLE DERIVATIVE FOR ANTIMICROBIAL ACTIVITY

Dr. G. Abirami*, Moganambal N., Mohana P., Mohanapriya J., Nidiya V. and Nishanthi M.

ABSTRACT

The aim of this study was to examine the correlation between Antimicrobial activity, Docking studies and Molecular properties of the Thiazole derivatives in search of a lead compound through Molinspiration Cheminformatics software. Molecular docking is a well established computational technique which predicts the interaction energy between two molecules. Molecular docking studies are used to determine the interaction of two molecules and to find the best orientation of ligand which would form a complex with overall minimum energy. Seven synthetic derivative of Thiazole derivative were selected for bioactivity prediction and Drug likeness score on the basis of Lipinski’s rule. Structure-based drug design by use of structural biology remains one of most logical and aesthetically pleasing approaches in drug discover paradigms. From the docking studies for antimicrobial protein shows, out of 14 ligand compound 1,2,3,8, 9, 11,12, 13 and 14 very well packed in to active site of the protein like the Thiazole derivative. On the basis of structure-based drug design, new lead structure were discovered for rational drug designing of Antimicrobial compounds and it will help full for further modification to obtained clinically useful novel entities for Antimicrobial drugs

Keywords: Drug designing, Docking, Antimicrobial activity, Lipinski’s, Molinspiration, Thiazole derivatives and Protein ID -1TPY, 2V0J.