|
NISCAIR ONLINE PERIODICALS REPOSITORY (NOPR) >
NISCAIR PUBLICATIONS >
Research Journals >
Indian Journal of Biochemistry and Biophysics (IJBB) >
IJBB Vol.48 [2011] >
IJBB Vol.48(6) [December 2011] >
| Title: | A QSAR study on a series of N-methyl pyrimidones acting as HIV integrase inhibitors |
| Authors: | Kaushik, Shikha
Gupta, Satya P
Sharma, Pramod K
Anwer, Zaihra |
| Keywords: | QSAR
Integrase inhibitors
N-Methyl pyrimidones |
| Issue Date: | Dec-2011 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | A quantitative structure-activity relationship (QSAR) study has been
performed on integrase (IN) inhibition activity of a large series of N-methyl
pyrimidones [Gardelli et al. (2007) J Med Chem 50, 4953-4975)] having
varying heterocyclic ring substitution at 2-position of pyrimidone ring. The
activity is found to be significantly correlated with surface tension and molar
volume of the molecules. The whole series of compounds is divided into two
subsets: a training set and a test set. A significant correlation is obtained
for the training set, which is then used to predict the activity of compounds
in the test set. The predicted activities of compounds in the test set are
found to be very close to their observed activities. The predicting ability of
the correlation obtained is judged by leave-one-out jackknife procedure. The
correlation shows the effective role of the surface tension and molar volume of
the molecules. From the correlation obtained, the integrase inhibition
activities are predicted for some new prospective compounds. |
| Page(s): | 427-434 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-0959 (Online); 0301-1208 (Print) |
| Source: | IJBB Vol.48(6) [December 2011]
|
|
