Evaluation on the potential of Ganoderma lucidum bioactive compounds as alpha-glucosidase enzyme inhibitor: a computational study

Sharif, Mohd. Faez and Atan, Amirul Khairullah and Azizan, Nur Hafizah and Abdul Hamid, Azzmer Azzar and Ismail, Che Muhammad Khairul Hisyam and Mohd Aris, Mohd Shukri (2024) Evaluation on the potential of Ganoderma lucidum bioactive compounds as alpha-glucosidase enzyme inhibitor: a computational study. Malaysian Journal of Medicine and Health Sciences, 20 (2). pp. 175-181. E-ISSN 2636-9346

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Abstract

Introduction: Computational simulation study was carried out on bioactive compounds of Ganoderma lucidum (G. lucidum). Methods: Molecular docking and molecular dynamics (MD) simulations were performed. The input files for protein and ligands were retrieved from Protein Data Bank (PDB) and PubChem database. Human maltase-glucoamylase (PDB ID: 3L4Y) is the protein (α-glucosidase enzyme). The ligands are thirteen compounds derived from G. lucidum together with acarbose and miglitol as controls. Results: Docking result showed the lowest binding energy is from Ganomycin B (-7.8 kcal/mol) compared to acarbose and miglitol (-5.0 kcal/mol and -4.4 kcal/mol) respectively. MD simulation showed interaction of 3L4Y-Ganomycin B achieved stable interaction and conformation as follows: root mean square deviation (RMSD) is ± 2.7 Å, average distance of ±1.8 Å and constant hydrogen bonds around 1 - 3. Conclusion: Ganomycin B was found to have good binding affinity, embarking its potential as a potent α-glucosidase inhibitor.

Item Type:	Article (Journal)
Uncontrolled Keywords:	α-glucosidase inhibitor, Ganoderma lucidum, molecular docking, molecular dynamics, protein-ligand binding
Subjects:	Q Science > Q Science (General)
Kulliyyahs/Centres/Divisions/Institutes (Can select more than one option. Press CONTROL button):	Kulliyyah of Science > Department of Biotechnology Kulliyyah of Science
Depositing User:	MOHD FAEZ SHARIF
Date Deposited:	25 Apr 2024 12:46
Last Modified:	25 Apr 2024 12:46
URI:	http://irep.iium.edu.my/id/eprint/111952

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