In silico study of four alkaloids as dipeptidyl peptidase-4 (DPP4) inhibitors to generate anti-diabetics effect

Document Type : Original Article

Author

Al Baha university

Abstract

Diabetes is among the most prevalent disease around the globe and the number of diabetics has been increasing at an alarming rate. Several drug targets have been explored and various drugs have been studied and developed to combat type-2 variation of the disease. The focus of drug development has been now shifted to natural products due to this urgent need in the current scenario. Among them, several flavonoids have been studied for their anti-diabetic potential extensively. In the present study, we tested the potentiality of four compounds targeting dipeptidyl peptidase-4 (DPP4), a type II transmembrane glycoprotein that plays vital role in metabolism of glucose. We performed molecular docking analysis, tested the stability of the complexes using molecular dynamics simulations and explored their pharmacokinetic properties. The binding energy of the compounds raged from -6.8 to -7.1 Kcal/mol. Further, the post molecular dynamics (MD) analysis show that all of them were greatly stable with DPP4 having similar results. Pharmacokinetic parameters of the compounds revealed very good properties in terms of adsorption, distribution, metabolism and excretion. Our study showed that these four compounds may turn out to be potent in treating malfunctioning of DPP4 to maintain glucose levels.

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History

  • Receive Date: 09 March 2022
  • Revise Date: 27 May 2022
  • Accept Date: 30 May 2022

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