Molecular Dynamics Study of Polyphenolic and Flavonoids of Momordica charantia with Glucagon-Like Peptide-1 (GLP-1) of Dipeptidyl Peptidase-4 (DPP4)

Diabetes mellitus is a serious global health concern. In this research, flavonoids and polyphenolic compounds from the Momordica charantia were searched for the potential inhibitor against dipeptidyl peptidase IV inhibitor through the in-silico techniques. First, we screened out selected compounds based on molecular docking binding score and those with good binding affinity are selected for the further molecular dynamics study and Absorption, Distribution, metabolism, Extraction (ADME). Molecular docking study revealed four phytoconstituents as potential compounds such as quercetin, catechin, naringenin and epicatechin. Further, RMSD and RMSF study shows quercetin has stable configuration than catechin. Drug likeness profile shows all selected candidate follow the Lipinski’s rule and Vaber rule. Based on computation study from the Momordica charantia plant quercetin and catechin are the highly potential compound. These compounds have the highest molecular docking score, good drug-likeness profile and stable RMSD and RMSF plot.