Moringa Oleifera Bioactive Compounds as a Novel DPP-IV Inhibitor: An In-Silico Study

Citation: Kolawole T. Mesileya, Precious C. Onyeka, Mark-Solomon C. Ogologo, Michael A.Aderiye, Prosper S. Olorunda, Ayeni E. Ayomide, Michail O. Avwojekpaye, Olamide O. Omokoye, Damilola S. Bodun, "Moringa Oleifera Bioactive Compounds as a Novel DPP-IV Inhibitor: An In-Silico Study", Universal Library of Chemistry, Volume 01, Issue 01.

Copyright: This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

Background: Diabetes mellitus is a global health crisis affecting over 422 million people and causing 1.5 million annual deaths, particularly in low- and middle-income countries. Dipeptidyl peptidase IV (DPP-IV) inhibitors effectively manage blood glucose by enhancing insulin secretion and extending glucagon-like peptide-1 (GLP-1) activity. Moringa oleifera, a traditional medicinal plant, has gained attention as a source of natural DPP-IV inhibitors with antidiabetic potential. Results: This study evaluated the antidiabetic potential of Moringa oleifera phytochemicals using molecular docking, drug-likeness prediction, toxicity assessment, and Density Functional Theory (DFT) analysis. The top five compounds Chlorogenic acid, Rhamnetin, Quercetin, Ellagic acid, and Apigenin demonstrated strong binding affinities to DPP-IV, with docking scores ranging from -8.342 kcal/mol to -6.796 kcal/mol, surpassing the standard drug Alogliptin (-4.097 kcal/mol). DFT analysis revealed favorable electronic properties, including low band gap energies and strong electron-accepting capabilities, highlighting their chemical stability and reactivity. ADMET predictions confirmed minimal cytotoxicity and favorable drug-likeness profiles for the compounds. Conclusion: This study identifies Moringa oleifera phytochemicals as promising natural DPP-IV inhibitors with superior binding affinities and favorable drug profiles compared to standard drugs. These findings provide a basis for further in vitro and in vivo studies to validate their therapeutic efficacy and develop them into effective antidiabetic agents.

Keywords: DPP-IV, ADMET, Diabetes, Moringa Oleifera, In-Silico, DFT.