ArticleIn silico pharmacology2015
Molecular docking studies on InhA, MabA and PanK enzymes from Mycobacterium tuberculosis of ellagic acid derivatives from Ludwigia adscendens and Trewia nudiflora.
Article in In silico pharmacology, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed, 27 citations in OpenAlex.
- Integrative computational approaches, molecular docking, and dynamic simulations reveal the antimycobacterial activity of fisetin as a potential inhibitor of Mycobacterium tuberculosis.Journal of computer-aided molecular design · 2026Article
- Identifying potent inhibitors for Mycobacterium tuberculosis MabA (FabG1).Molecular diversity · 2026Article
- In-silico screening of marine fungal metabolites identifies potential FtsZ inhibitors against MDR-tuberculosis through docking and molecular dynamics analysis.Scientific reports · 2026Article
- In Silico Approach: Anti-Tuberculosis Activity of Caespitate in the H37Rv Strain.Current issues in molecular biology · 2024Article
- Synthesis of indole-functionalized isoniazid conjugates with potent antimycobacterial and antioxidant efficacy.Future medicinal chemistry · 2024Article
- Dietary pattern characterized by a balanced diet rich in high-quality protein intake is associated with mild initial clinical manifestations in tuberculosis.Frontiers in nutrition · 2022Article
- Solubilized ubiquinol for preserving corneal function.Biomaterials · 2021Article
- HPLC-DAD and UHPLC/QTOF-MS Analysis of Polyphenols in Extracts of the African SpeciesAntibiotics (Basel, Switzerland) · 2020Article
- Potential Anti-Tuberculosis Activity of the Extracts and Their Active Components ofAntibiotics (Basel, Switzerland) · 2020Article
- Vitamin in the Crosshairs: Targeting Pantothenate and Coenzyme A Biosynthesis for New Antituberculosis Agents.Frontiers in cellular and infection microbiology · 2020Review
- The activity ofIranian journal of microbiology · 2018Article
- Mycobacterial cell wall biosynthesis: a multifaceted antibiotic target.Parasitology · 2018Review
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Authors and funding
6 authors at 4 institutions in 3 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
purposeThere 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.
methodsMolecular 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.
resultsPteleoellagic acid showed a high docking score, estimated binding free energy of -9.4 kcal/mol, for the MabA enzyme comparable to the reference compound isonicotinic-acyl-NADH.
conclusionsKnowledge on the molecular interactions of ellagic acid derivatives with essential M. tuberculosis targets could prove a useful tool for the design and development of future anti-TB drugs.
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