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Published on:Oct 2016
Indian Journal of Pharmaceutical Education and Research, 2016; 50(4):574-582
Original Article | doi:10.5530/ijper.50.4.9

Identification of novel drug candidate against Mycobacterium Tuberculosis InhA protein through Computer aided drug discovery


Authors and affiliation (s):

Nisha T. Nair1, Shefin Nisthar2, Bindu A. Sunil kumar3,4

1Department of Biotechnology, Malankara Catholic College, Mariagiri.

2JRF saraswathy thangavelu extension center. Jawaharlal Nehru tropical botanic garden, Trivandrum.

3Centre for Food for Health Science, Lund University, Lund, Sweden.

4Department of Computational Biology and Bioinformatics, University of Kerala, INDIA.

Abstract:

Tuberculosis is a common and often deadly infectious disease caused by Mycobacteria. WHO estimates that around eight million people are suffering from tuberculosis every year. The Administration of antibiotics fails due to the multi-drug resistant capability of Mycobacterium. Traditional methods require time and huge investment. Therefore, it is essential to provide an alternative strategy to treat tuberculosis disease. The present study conducted molecular docking against InhA protein, which is a potential target of tuberculosis disease. After docking with 1200 ligand molecule, 30 hits were selected based on the GOLD score. Finally, five potential hits were identified after redocking. The hydrogen bonding pattern, Lipinski’s rule, and drug likeliness were also checked for their potentiality as suitable drug candidates. We believe that our study will facilitate the selection of InhA as a potential target and selected hits as successful drug candidates for tuberculosis diseases.

Key words: Active site docking, Hydrogen bonding, Latent infection, Ligand, Pathway, Resistant, Score, Selection, Target.

 

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The Official Journal of Association of Pharmaceutical Teachers of India (APTI)
(Registered under Registration of Societies Act XXI of 1860 No. 122 of 1966-1967, Lucknow)

Indian Journal of Pharmaceutical Education and Research (IJPER) [ISSN-0019-5464] is the official journal of Association of Pharmaceutical Teachers of India (APTI) and is being published since 1967.

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