Molecular docking study of Momordica charantia Linn phytoconstituent with caspase 3 and implications for renoprotective actions in diabetes mellitus

Abstract

Introduction: Caspase 3, an apoptosis executioner, inhibition may be beneficial for diabetes, nephropathies, neurodegenerative disease treatments and in areas of regenerative medicine. Since early traditional medicine, plant extracts comprised the major treatments of many ailments. Phytoconstituents have been a prime source for therapeutics, which are abundantly available resources. Therefore, with the interest to identify potential anti-apoptotic agents in plant extracts, D-galacturonic acid (DGA) was selected for screening anti-caspase 3 activity as it is the major constituent in Momordica charantia (bitter melon) and many other fruits’ pectin composition. Objectives: The present study aimed to evaluate activity of major phytoconstituent of M. charantia extract, DGA against caspase 3. Materials and Methods: The chemical structure of the ligand was from obtained PubChem database, and the protein structure was procured from PDB database. Molecular docking study was performed using AutoDock version 4.2. Results: This study states the interactions of DGA with GLU’124, LYS’137 and ARG’164 amino acids of caspase 3, where GLU’124, LYS’137 amino acid interactions are important for stability of caspase 3 enzyme. Conclusion: The interactions between DGA and caspase 3 revealed in this study may be helpful in characterizing the medicinal property of this phytoconstituent in the bitter melon extract by future studies.