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NISCAIR ONLINE PERIODICALS REPOSITORY (NOPR) >
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Research Journals >
Indian Journal of Biotechnology (IJBT) >
IJBT Vol.11 [2012] >
IJBT Vol.11(3) [July 2012] >
| Title: | In silico docking of herbal based ‘epigallocatechin’ onto homology modeled ketoacyl-ACP reductase domain of FAS protein from Mycobacterium tuberculosis H37Rv |
| Authors: | Ramesh, K V
Chandy, Shiny
Pai, Deepika
Deshmukh, Sudha |
| Keywords: | Docking
Epigallocatechin
Homology modelling
Isoniazid
Ketoacyl ACP reductase |
| Issue Date: | Jul-2012 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | In the present study, tertiary structure of ketoacyl-ACP reductase (KR)
domain of FAS II protein from Mycobacterium
tuberculosis H37Rv has been predicted using MODELLER as well as SWISS
MODEL server. Of all the models generated, the one built by MODELLER using
2UV8_A as the template was of superior quality. Based on the structural
coordinates of KR model submitted to POCKETFINDER, several ligand binding sites
were identified, which were useful for undertaking docking studies. Docking of
homology modeled KR domain with ‘isoniazid’ (synthetic) and ‘epigallocatechin’
(EGC) from green tea suggests that EGC had a higher binding affinity to the
protein than the synthetic drug isoniazid. Thus, the present
in silico study provides a very
strong basis for exploring herbal based drug molecules as alternative to
synthetic drugs to combat multi-drug resistant strains of M. tuberculosis. |
| Page(s): | 257-266 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-0967 (Online); 0972-5849 (Print) |
| Source: | IJBT Vol.11(3) [July 2012]
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