Molecular docking studies on InhA, MabA and PanK enzymes from Mycobacterium tuberculosis of ellagic acid derivatives from Ludwigia adscendens and Trewia nudiflora

In Silico Pharmacology
Jamil A ShilpiVéronique Seidel

Abstract

There is an urgent need to discover and develop new drugs to combat Mycobacterium tuberculosis, the causative agent of tuberculosis (TB) in humans. In recent years, there has been a renewed interest in the discovery of new anti-TB agents from natural sources. In the present investigation, molecular docking studies were carried out on two ellagic acid derivatives, namely pteleoellagic acid (1) isolated from Ludwigia adscendens, and 3,3'-di-O-methyl ellagic acid 4-O-α-rhamnopyranoside (2) isolated from Trewia nudiflora, to investigate their binding to two enzymes involved in M. tuberculosis cell wall biogenesis, namely 2-trans-enoyl-ACP reductase (InhA) and β-ketoacyl-ACP reductase (MabA), and to pantothenate kinase (PanK type I) involved in the biosynthesis of coenzyme A, essential for the growth of M. tuberculosis. Molecular docking experiments were performed using AutoDock Vina. The crystal structures of InhA, MabA and PanK were retrieved from the RCSB Protein Data Bank (PDB). Isonicotinic-acyl-NADH for InhA and MabA, and triazole inhibitory compound for PanK, were used as references. Pteleoellagic acid showed a high docking score, estimated binding free energy of -9.4 kcal/mol, for the MabA enzyme comparable to the reference ...Continue Reading

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Citations

Dec 16, 2016·Parasitology·Katherine A Abrahams, Gurdyal S Besra
Dec 7, 2018·Current Medicinal Chemistry·Maurício Boff de ÁvilaWalter Filgueira de Azevedo
Jan 2, 2021·Frontiers in Cellular and Infection Microbiology·Hailey S ButmanErick Strauss
Jun 5, 2021·Biomaterials·Youssef W NaguibAliasger K Salem

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Methods Mentioned

BETA
nuclear magnetic resonance
X-ray

Software Mentioned

Open Babel
AutoDock Vina
ChemBio3D Ultra
AutoDock Tools ( ADT )
PyMOL
MGL

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