Examining the dipeptidyl peptidase-IV inhibitory potential of phytochemicals from Calophyllum inophyllum: an in silico study

Abstract

Calophyllum inophyllum is a medicinal plant that is extensively used in traditional Chinese medicine. Dipeptidyl peptidase IV is a diabetes mellitus enzyme that inhibits the action of key insulin-stimulating receptors. This study was designed to discover potential DPP IV inhibitors from C. inophyllum . A library of 140 phytochemicals was collated, and molecular docking was performed at exhaustiveness of 100. A 100 ns simulation was performed to examine the ligand’s dynamics and stability, while the selected phytochemicals’ ADMET properties were profiled using the pkCSM web server. Calanone (-10.2 kcal/mol), inophyllolide (-9.4 kcal/mol), brasilixanthone B (-9.4 kcal/mol), calozeyloxanthone (-9.4 kcal/mol), and calophyllin B (-9.4 kcal/mol) were identified as hit molecules against the receptor. The RMSD, RMSF, and interaction plots obtained from the molecular dynamics simulation showed that the phytochemicals exhibited good stability, while the ADMET profiling indicated that the ligands exhibited good drug candidacy properties. The study indicated that calanone, inophyllolide, brasilixanthone B, calozeyloxanthone, and calophyllin B are among the major antidiabetic compounds in C. inophyllum . A comprehensive in vitro and in vivo study is recommended for further studies.