Abstract

MOLECULAR DOCKING BASED VIRTUAL DESIGN OF SUBSTITUTED 2, 4-THIAZOLIDINEDIONES AS HMG COA REDUCTASE INHIBITOR

Aaron Mathew Thomas, Aneeta Davis, Alanta Maria Raj, Meena Chandran*, K Krishnakumar

ABSTRACT

The present study includes the docking of substituted 2, 4- Thiazoidinediones against HMG CoA reductase for antihyperchoesterolemic activity. 2, 4-Thiazoidinediones were prepared from chloroacetic acid and thiourea in presence of concentrated hydrochloric acid. Further they are treated with aromatic amines, formaldehyde and ethanol leads to the formation of mannich bases. All the 7 theoretically synthesized compounds were docked against HMG CoA reductase by using Argus Lab Software and their ligand binding energy varies from -7.20919 kcal/mol to -8.6552kcal/mol with hydrogen bonds. The lignad binding energy of 7 newly synthesized compounds shows comparatively considerable anti-hyperchoesterolemic activity than the parent 2, 4-Thiazoidinediones (-6.0179kcal/mol).

Keywords: 2, 4-Thiazoidinediones, HMG CoA reductase, Anti-hyperchoesterolemic , Argus Lab.