Unearthing phytochemicals as natural inhibitors for pantothenate synthetase in Mycobacterium tuberculosis : A computational approach

Pantothenate synthetase protein plays a pivotal role in the biosynthesis of coenzyme A (CoA), which is a crucial molecule involved in a number of cellular processes including the metabolism of fatty acid, energy production, and the synthesis of various biomolecules, which is necessary for the surviv...

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Bibliographic Details
Published in:Frontiers in pharmacology 2024-07, Vol.15, p.1403900
Main Authors: Chouhan, Mandeep, Tiwari, Prashant Kumar, Mishra, Richa, Gupta, Saurabh, Kumar, Mukesh, Almuqri, Eman Abdullah, Ibrahim, Nasir A, Basher, Nosiba Suliman, Chaudhary, Anis Ahmad, Dwivedi, Vivek Dhar, Verma, Devvret, Kumar, Sanjay
Format: Article
Language:English
Subjects:
pantothenate synthetase
Pharmacology
rutin
sesamin and catechin gallate
tuberculosis
virtual screening
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Summary:Pantothenate synthetase protein plays a pivotal role in the biosynthesis of coenzyme A (CoA), which is a crucial molecule involved in a number of cellular processes including the metabolism of fatty acid, energy production, and the synthesis of various biomolecules, which is necessary for the survival of ( ). Therefore, inhibiting this protein could disrupt CoA synthesis, leading to the impairment of vital metabolic processes within the bacterium, ultimately inhibiting its growth and survival. This study employed molecular docking, structure-based virtual screening, and molecular dynamics (MD) simulation to identify promising phytochemical compounds targeting pantothenate synthetase for tuberculosis (TB) treatment. Among 239 compounds, the top three (rutin, sesamin, and catechin gallate) were selected, with binding energy values ranging from -11 to -10.3 kcal/mol, and the selected complexes showed RMSD (
ISSN:1663-9812
1663-9812
DOI:10.3389/fphar.2024.1403900