Molecular Docking Studies of Phytochemicals from Azadirachta indica with Trehalose–6-Phosphate Phosphatase of Pathogenic Microbes

• Published in: Malaysian Journal of Chemistry
• Main Author: Azmihan A.; Johari N.A.; Abdullah M.Z.; Bakar L.M.
• Format: Article
• Language: English
• Published: Malaysian Institute of Chemistry 2024
• Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85205980660&doi=10.55373%2fmjchem.v26i5.194&partnerID=40&md5=c7e71c0c75b6c18f769da7ea6e522b11

Trehalose-6-phosphate phosphatase (TPPs) is a particular enzyme involved in the biosynthesis pathways of trehalose that are often connected to the virulence of pathogenic microbes. Therefore, TPPs are targeted for therapeutic purposes. The inhibition of its biosynthesis pathway can achieve this. Azadirachta indica (A. indica), despite its wide use in traditional medicine, received less attention when studying the bioactive compounds for antimicrobial properties. Therefore, this study aims to investigate the potential of phytochemicals from Azadirachta indica as a therapeutic agent against TPPs of pathogenic microbes via in silico analysis. Molecular docking was conducted using 30 selected phytochemicals from A. indica against TPPs from Candida albicans (PDB: 5DXI), Cryptococcus neoformans (PDB: 5DX9), and Salmonella Typhimurium (PDB: 6UPD) with ampicillin, fluconazole, and isoniazid acting as control ligand. Molecular docking was performed using AutoDock Vina. The molecular docking analysis indicates that phytochemicals from A. indica contain the potential to generate a high binding affinity with the TPPs. The highest binding affinity generated by A. indica’s phytochemicals against TPPs from Candida albicans (PDB: 5DXI), Cryptococcus neoformans (PDB: 5DX9), and Salmonella Typhimurium (PDB: 6UPD) is catechin (-9.0 kcal/mol), margocin (-9.9 kcal/mol) and catechin (-9.0 kcal/mol), respectively. Concisely, the phytochemicals of A. indica showed a promising potential to act as an inhibitor of trehalose biosynthesis pathways, subsequently to be applied as alternative therapeutic approaches for antibiotic purposes. © 2024 Malaysian Institute of Chemistry. All rights reserved.