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Purpose  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 .    Methods  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.    Results  Pteleoellagic 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.    Conclusions  Knowledge 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.    Electronic supplementary material  The online version of this article (doi:10.1186/s40203-015-0014-1) contains supplementary material, which is available to authorized users.

in silico pharmacology

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