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Indian Journal of Biochemistry and Biophysics (IJBB) >
IJBB Vol.48 [2011] >
IJBB Vol.48(3) [June 2011] >
| Title: | Molecular modeling of 2-nitropropane dioxygenase domain of Mycobacterium tuberculosis H37Rv and docking of herbal ligands |
| Authors: | Ramesh, K V
Akhila, B N
Deshmukh, Sudha |
| Keywords: | DOCK
Enoyl reductase domain
Fatty acid synthase
2-Nitropropane dioxygenase
SWISS MODEL
Mycobacterium tuberculosis H37Rv |
| Issue Date: | Jun-2011 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | The 3D structure
of enoyl reductase (ER) domain generated by the SWISS MODEL server contains the
2-nitropropane dioxygenase (2NPD) structure displaying the TIM barrel fold.
Though TIM barrel fold is made up of both main and inserted domains, in our
study, we could only predict the structure of the main domain, which had
central barrel of eight β-strands surrounded by eight α-helices.
Superimposition of the 2NPD region of ER domain of Mycobacterium tuberculosis H37Rv on to the corresponding region of
2UVA_G revealed a good structural alignment between the two, suggesting this
template to be a good structural homologue. Among various herbal ligands that
were screened as inhibitors, daucosterol was found to bind in closest proximity
to the flavin mono nucleotide (FMN) binding site with the
lowest docking energy. |
| Page(s): | 164-169 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-0959 (Online); 0301-1208 (Print) |
| Source: | IJBB Vol.48(3) [June 2011]
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