Ursolic acid as a potential inhibitor of Mycobacterium tuberculosis cytochrome bc1 oxidase—a molecular modelling perspective

New antimycobacterial 2-(quinoline-4-yloxy)acetamides were prepared, and using gene deletion and resistant mutants, we conclude that the compound class inhibits the mycobacterial cytochrome bc1 complex.

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Design, synthesis, biological evaluation and molecular modelling studies of novel quinoline derivatives against Mycobacterium tuberculosis

Bioorganic & Medicinal Chemistry ◽

10.1016/j.bmc.2009.02.026 ◽

2009 ◽

Vol 17 (7) ◽

pp. 2830-2841 ◽

Cited By ~ 72

Author(s):

Ram Shankar Upadhayaya ◽

Jaya Kishore Vandavasi ◽

Nageswara Rao Vasireddy ◽

Vivek Sharma ◽

Shailesh S. Dixit ◽

...

Keyword(s):

Mycobacterium Tuberculosis ◽

Molecular Modelling ◽

Biological Evaluation ◽

Quinoline Derivatives ◽

Design Synthesis ◽

Molecular Modelling Studies ◽

Modelling Studies

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In vitro effect of ursolic acid on the inhibition of Mycobacterium tuberculosis and its cell wall mycolic acid

Pulmonary Pharmacology & Therapeutics ◽

10.1016/j.pupt.2015.05.005 ◽

2015 ◽

Vol 33 ◽

pp. 17-24 ◽

Cited By ~ 16

Author(s):

Md. Anirban Jyoti ◽

Tamanna Zerin ◽

Tae-Hyun Kim ◽

Tae-Seon Hwang ◽

Woong Sik Jang ◽

...

Keyword(s):

Cell Wall ◽

Mycobacterium Tuberculosis ◽

Ursolic Acid ◽

Mycolic Acid ◽

Vitro Effect

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The identification of novel Mycobacterium tuberculosis DHFR inhibitors and the investigation of their binding preferences by using molecular modelling

Scientific Reports ◽

10.1038/srep15328 ◽

2015 ◽

Vol 5 (1) ◽

Cited By ~ 16

Author(s):

Wei Hong ◽

Yu Wang ◽

Zhe Chang ◽

Yanhui Yang ◽

Jing Pu ◽

...

Keyword(s):

Mycobacterium Tuberculosis ◽

Molecular Modelling ◽

Dhfr Inhibitors

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Molecular Docking, Dynamics Simulation, and Scanning Electron Microscopy (SEM) Examination of Clinically Isolated Mycobacterium tuberculosis by Ursolic Acid: A Pentacyclic Triterpenes

Indonesian Journal of Chemistry ◽

10.22146/ijc.33731 ◽

2019 ◽

Vol 19 (2) ◽

pp. 328

Author(s):

Dian Ayu Eka Pitaloka ◽

Sophi Damayanti ◽

Aluicia Anita Artarini ◽

Elin Yulinah Sukandar

Keyword(s):

Electron Microscopy ◽

Molecular Dynamics ◽

Scanning Electron Microscopy ◽

Cell Wall ◽

Mycobacterium Tuberculosis ◽

Ursolic Acid ◽

Resistant Strain ◽

Dynamics Simulation ◽

Computational Docking ◽

Scanning Electron

The purpose of this study was to analyze the inhibitory action of ursolic acid (UA) as an antitubercular agent by computational docking studies and molecular dynamics simulations. The effect of UA on the cell wall of Mycobacterium tuberculosis (MTB) was evaluated by using Scanning Electron Microscopy (SEM). UA was used as a ligand for molecular interaction and investigate its binding activities to a group of proteins involved in the growth of MTB and the biosynthesis of the cell wall. Computational docking analysis was performed by using autodock 4.2.6 based on scoring functions. UA binding was confirmed by 30 ns molecular dynamics simulation using gromacs 5.1.1. H37Rv sensitive strain and isoniazid-resistant strain were used in the SEM study. UA showed to have the optimum binding affinity to inhA (Two-trans-enoyl-ACP reductase enzyme involved in elongation of fatty acid) with the binding energy of -9.2 kcal/mol. The dynamic simulation showed that the UA-inhA complex relatively stable and found to establish hydrogen bond with Thr196 and Ile194. SEM analysis confirms that UA treatment in both sensitive strain and resistant strain affected the morphology cell wall of MTB. This result indicated that UA could be one of the potential ligands for the development of new antituberculosis drugs.

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