Identification of novel drug candidate against mycobacterium tuberculosis inha protein through computer aided drug discovery
(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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- author
- Nair, Nisha T. ; Nisthar, Shefin and Sunilkumar, Bindu LU
- organization
- publishing date
- 2016-10-01
- 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
- 2024-07-12 23:39:47
@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}}, keywords = {{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}}, doi = {{10.5530/ijper.50.4.9}}, volume = {{50}}, year = {{2016}}, }