Tripathi U.K.,P.A. College |
Pandey I.P.,P.A. College |
Barelia L.,Model Science College |
Sharma M.,Model Science College |
And 3 more authors.
Journal of the Indian Chemical Society | Year: 2012
We performed 2D QSAR studies upon a series of 78 HEPT analogues, inhibitors of HIV reverse transcriptase; using the QSAR that imply analysis of correlation and multilinear regression; a significant collection of descriptors (lipophilicity, steric parameter, field effect, hydrogen acceptor and hydrogen donor) was used. The best QSAR model with good correlation coefficient (r 2 = 0.792) of high statistical significance (>99.9%) well explained the variance in activity. The analysis reveal that R 1 should have much saturated carbon with branching, R 2 should be bulky with less number of H acceptors and R 3 should have less number of H acc in support of biological activity. The presence of X = O or S is not contributing in biological activity to a significant level.
Tripathi U.K.,DAV PG College |
Pandey I.P.,DAV PG College |
Barelia L.,P.A. College |
Sharma M.,P.A. College |
And 2 more authors.
Research Journal of Pharmaceutical, Biological and Chemical Sciences | Year: 2014
We performed QSAR studies upon a series of 52 calanolide analogues, inhibitors of HIV-1 (RP). Using QSAR, that implies analysis of correlation & multi-linear regression; a significant collection of descriptors (Steric, thermodynamic and electronic) was used. The best QSAR model with good correlation coefficient (R = 0.806) of high statistical significance (>99.9 %), well explained the variance in activity. QSAR study reveal that structural features like circular molecular structure, substitution on A, B & C rings in trendy positions with lesser steric hindrance/molar volume, substituted with less electron attracting group (e.g. on position C-12) and with lesser non-1, 4 Vander Wall's forces will be helpful to deign much potent calanolide against HIV-1 (RP).