Molecular docking studies of phytochemicals from azadirachta indica with trehalose–6-phosphate phosphatase of pathogenic microbes

Azmihan, Adam and Johari, Nurul Anis and Abdullah, Mohamad Zakkirun and Bakar, Latifah Munirah (2024) Molecular docking studies of phytochemicals from azadirachta indica with trehalose–6-phosphate phosphatase of pathogenic microbes. Malaysian Journal of Chemistry, 26 (5). pp. 194-208. ISSN 1511-2292 E-ISSN 2550-1658

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Abstract

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 phy

Item Type:	Article (Journal)
Uncontrolled Keywords:	Molecular docking; Azadiracta indica; in silico; phytochemicals; trehalose-6-phosphate-phosphatase
Subjects:	Q Science > QH Natural history > QH301 Biology Q Science > QR Microbiology R Medicine > RS Pharmacy and materia medica T Technology > TP Chemical technology > TP248.13 Biotechnology
Kulliyyahs/Centres/Divisions/Institutes (Can select more than one option. Press CONTROL button):	Kulliyyah of Dentistry Kulliyyah of Dentistry > Department of Fundamental Dental and Medical Sciences
Depositing User:	MOHAMAD ZAKKIRUN ABDULLAH
Date Deposited:	08 Oct 2024 12:19
Last Modified:	18 Oct 2024 09:54
URI:	http://irep.iium.edu.my/id/eprint/114902

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