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NISCAIR ONLINE PERIODICALS REPOSITORY (NOPR) >
NISCAIR PUBLICATIONS >
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Indian Journal of Biochemistry and Biophysics (IJBB) >
IJBB Vol.48 [2011] >
IJBB Vol.48(2) [April 2011] >
| Title: | A molecular docking study of anticancer drug paclitaxel and its analogues |
| Authors: | Sinha, Ruma
Vidyarthi, Ambarish Sharan
Shankaracharya |
| Keywords: | Paclitaxel
Tubulin  -1 chain
Bcl-2
Homology modeling
Docking |
| Issue Date: | Apr-2011 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | Present study
was aimed at finding a better alternative to paclitaxel, an anticancer
chemotherapeutic drug. Two targets, tubulin -1 chain and apoptosis regulator
Bcl-2 protein (2O2F) were used in the study. Of these, structure of tubulin -1
chain is not known and that of Bcl-2 was taken from protein data bank with ID
2O2F. Tertiary structure model of tubulin
-1 chain was predicted and validated. The validated 3D structure of tubulin
-1 chain and Bcl-2 protein was taken to study their interaction with paclitaxel.
Molecular docking of paclitaxel and its analogues was performed with these
targets separately. Results showed that out of 84 analogues taken from PubChem,
CID_44322802 had glide score of -9.62, as compared to -5.86 of paclitaxel with
tubulin -1 chain. It was also observed that CID_ 9919057 had glide score of
-9.0, as compared to -8.24 of paclitaxel with Bcl-2 protein. However, further
experimental and clinical verification is needed to establish these analogues
as drug. |
| Page(s): | 101-105 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-0959 (Online); 0301-1208 (Print) |
| Source: | IJBB Vol.48(2) [April 2011]
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