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Identification of novel drug candidate against mycobacterium tuberculosis inha protein through computer aided drug discovery

Nair, Nisha T.; Nisthar, Shefin and Sunilkumar, Bindu LU (2016) In Indian Journal of Pharmaceutical Education and Research 50(4). p.574-582
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... (More)

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.

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Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Active site docking, Hydrogen bonding, Latent infection, Ligand, Pathway, Resistant, Score, Selection, Target
in
Indian Journal of Pharmaceutical Education and Research
volume
50
issue
4
pages
9 pages
publisher
Association of Pharmaceutical Teachers of India
external identifiers
  • scopus:85001130005
  • wos:000392939800009
ISSN
0019-5464
DOI
10.5530/ijper.50.4.9
language
English
LU publication?
yes
id
3782eb0c-f895-4f2b-be12-d67d5d6ddf14
date added to LUP
2016-12-28 13:25:36
date last changed
2017-09-18 11:33:44
@article{3782eb0c-f895-4f2b-be12-d67d5d6ddf14,
  abstract     = {<p>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.</p>},
  author       = {Nair, Nisha T. and Nisthar, Shefin and Sunilkumar, Bindu},
  issn         = {0019-5464},
  keyword      = {Active site docking,Hydrogen bonding,Latent infection,Ligand,Pathway,Resistant,Score,Selection,Target},
  language     = {eng},
  month        = {10},
  number       = {4},
  pages        = {574--582},
  publisher    = {Association of Pharmaceutical Teachers of India},
  series       = {Indian Journal of Pharmaceutical Education and Research},
  title        = {Identification of novel drug candidate against mycobacterium tuberculosis inha protein through computer aided drug discovery},
  url          = {http://dx.doi.org/10.5530/ijper.50.4.9},
  volume       = {50},
  year         = {2016},
}