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In pursuit of better anti-HIV agents, QSAR studies were performed on a series of 1, 1, 3 - trioxo (1, 2, 4) - thiadiazine (TTDs) analogues. Stepwise multiple linear regression analysis was performed to derive QSAR models which were further evaluated for statistical significance and predictive power by internal and external validation. The best QSAR model was selected, having correlation coefficient (r) = 0.864, standard error of estimation (SEE) = 0.443 and cross validated squared correlation coefficient (q 2 ) = 0.623. The predictive ability of the selected model was also confirmed by leave 20 % out cross validation. The QSAR model indicates that the thermodynamic descriptors (molar refractivity), electronic descriptor (ionization potential), Hansen-polarity and hydrogen bond donor play an important role for the anti-HIV activities. The results of the present study may be useful on the designing of more potent TTDs analogues as anti-HIV agents.

QSAR study of novel 1,1,3-trioxo[1,2,4]-thiadiazine (TTDs) analogues as potent anti-HIV agents