Background: Dipeptidyl peptidase-IV (DDP-IV) Inhibitors may represent single anti-diabetic drugs, the multiple actions of which may translate into demonstrable therapeutic benefits in diabetes. The marketed synthetic DPP-IV Inhibitors are expensive drugs and have been reported to cause unacceptable adverse effects such as pancreatitis, angioedema, thyroid and pancreatic cancers. In this scenario, research to identify DPP-IV Inhibitors from alternative sources is desirable.
Aims and Objective: The study was designed to elucidate the DPP-IV Inhibitory activity of Berberine and Mangiferin, determine the binding sites and affinity of Berberine and Mangiferin for DPP- IV enzyme using in silico studies and compare it to synthetic DPP-IV Inhibitor: Vildagliptin.
Material and Methods: The crystal structure of human DPP IV (PDB Id: 2QT9) was downloaded from Protein Databank. Berberine and Mangiferin were computationally designed and screened through in silico docking studies against crystal structure of DP-IV. Computational in silico studies were used to identify the sites as well as amino acid residues on DPP-IV enzyme to which these natural DPP-IV Inhibitors binds.
Results: The DPP-IV Inhibitory activity of Mangiferin was found to be comparable to synthetic marketed DPP-IV Inhibitors; Vildagliptin and Sitagliptin. Like Vildagliptin, Berberine and Mangiferin bind within the active site pocket (the 1st largest pocket) of DPP-IV enzyme whereas, Sitagliptin prefers to bind in the second largest pocket of DPP-IV enzyme. Berberine prefers to bind to the active site pocket of DPP-IV enzyme. Berberine binds very close to Glu205 and Glu206. As delineated using in silico binding energy results, Mangiferin, possess superior DPP-IV inhibitory activity as compared to Sitagliptin and Vildagliptin.
Conclusion: In silico studies demonstrates that Berberine and Mangiferin possess significant DPP-IV Inhibitory activity comparable to marketed synthetic DPP-IV Inhibitors.
Keywords: Berberine, Mangiferin; Sitagliptin; Vilda-gliptin; in silico and DPP-IV
Published on: Jul 8, 2017 Pages: 18-22
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