Research Journal of Pharmacognosy and Phytochemistry

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Identification of New Inhibitor against Mycobacterium tuberculosis using Structure Based Drug Designing and Docking Studies


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1 Department of Biochemistry, Sri Sankara Arts and Science College (Autonomous), Enathur – 631 561, India
     

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Bioinformatics is playing a vital role in all aspects of drug discovery, drug assessment and drug development. It is intensively utilized for the development new drugs against several dreadful diseases. Mycobacterium tuberculosis is the etiologic agent of tuberculosis in humans. This disease affects 1.8 billion people per year which is equal to one-third of the entire population of world. To eradicate the tuberculosis the following steps are followed, target and drug for the Mycobacterium tuberculosis identified from drug bank, homology modelling prediction carried out for the prediction of tertiary structure of fatty acyl CoA synthetase by using CPH Model server, similar chemical compounds to drug were retrieved from PubChem database, docking of enzyme with ligands achieved, molecular property using molinspiration online tool was calculated and the best ligand was finally selected as 2-pyrazinoylguanidine.

Keywords

Mycobacterium tuberculosis, Drug Discovery, Pyrazinamide, Fatty Acyl CoA Synthetase, Docking, Drug Resistance.
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  • Identification of New Inhibitor against Mycobacterium tuberculosis using Structure Based Drug Designing and Docking Studies

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Authors

Subramaniam Sivakumar
Department of Biochemistry, Sri Sankara Arts and Science College (Autonomous), Enathur – 631 561, India
D. Sangeetha
Department of Biochemistry, Sri Sankara Arts and Science College (Autonomous), Enathur – 631 561, India

Abstract


Bioinformatics is playing a vital role in all aspects of drug discovery, drug assessment and drug development. It is intensively utilized for the development new drugs against several dreadful diseases. Mycobacterium tuberculosis is the etiologic agent of tuberculosis in humans. This disease affects 1.8 billion people per year which is equal to one-third of the entire population of world. To eradicate the tuberculosis the following steps are followed, target and drug for the Mycobacterium tuberculosis identified from drug bank, homology modelling prediction carried out for the prediction of tertiary structure of fatty acyl CoA synthetase by using CPH Model server, similar chemical compounds to drug were retrieved from PubChem database, docking of enzyme with ligands achieved, molecular property using molinspiration online tool was calculated and the best ligand was finally selected as 2-pyrazinoylguanidine.

Keywords


Mycobacterium tuberculosis, Drug Discovery, Pyrazinamide, Fatty Acyl CoA Synthetase, Docking, Drug Resistance.

References