Abstract

INSILICO MOLECULAR MODELLING DYNAMICS OF CHRYSOPHANOL AND DPP4

Dr. Radhika Ravindran* and Dr. Sudarsanam Dorairaj

ABSTRACT

Diabetes is a complex metabolic endocrine disorder that occurs when the pancreas does not produce adequate insulin or when the body cannot effectively use the insulin it produces. DPP-4 is an aminopeptidase that exists as a free circulating enzyme and bound at the surface of endothelial and other epithelial cells in most tissues, especially in the intestinal mucosa. Dipeptidyl peptidase-IV (DPP4) inhibitors represent a new therapeutic approach to the treatment of type 2 diabetes. Docking results showed Rheum emodi derivative Chrysophanol had good interaction with the target DPP IV among the fifteen diabetic targets. Chrysophanol is subjected to molecular dynamics study. Structure has attained stability in simulated energy within its RMS space between 0-4 Å distance with 180 degree rotation penality. This novel compounds will represent a potential scaffold for the design of clinically useful DPP IV inhibitors.

Keywords: Dipeptidyl peptidase-IV (DPP4), Docking, Chrysophanol, Emodin.