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Docking Studies of Epigallocatechin Gallate as Natural DPP-IV Inhibitor
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1  Drug Design and Discovery Laboratory, School of Medical and Allied Sciences, KR Mangalam University, Sohna Road, Gurugram-122103, India


DPP-IV enzyme is one of the important targets for the anti-diabetic drugs. Natural products like Epigallocatechin Gallate (EGCG) had been reported to have antidiabetic action vide multiple mechanisms which also includes inhibition of DPP-IV enzyme. However, its mechanism and site of action on DPP-IV enzyme was not thoroughly explored. Thus, the current study was aimed to perform docking studies of EGCG with the DPP-IV enzyme, (PDB ID: 2P8S) using VLife MDS 4.6. Results indicated that EGCG was successfully docked in the DPP-IV enzyme with dock score of -87.584 when compared with standard and co-crystallized drug (cyclohexalamine inhibitor) which has dock score of -84.0564. Further interaction analysis suggested that Epigallocatechin Gallate has aromatic interactions with Phe357A and hydrogen bonding with Arg125A, Glu206A and Arg358A. So based on the current study, Epigallocatechin Gallate can be further processed for tailoring and designing of novel DPP-IV inhibitors.

Keywords: DPP-IV; dipeptidyl peptidase 4 inhibitor; Natural Antidiabetic Agents; T2D Treatment; EGCG