Quantitative Structure Activity Relationship (qsar) Studies of some Phthalimide Analogues as Hiv-1 Integrase Inhibitors by Heuristic Method

A Quantitative Structure Activity Relationship (QSAR) was developed by the Heuristic Method (HM) to study a series of phthalimide analogue compounds. Five classe's descriptors were calculated by the software CODESSA in this study. HM was used both for pre-selecting molecular descriptors and for developing the linear model. The inhibition activity of phthalimide analogues toward pIC50, inhibition of HIV-1 integrase enzyme, was correlated with six descriptors, with a Squared Correlation Coefficient (R2) of 0.8828 and Squared Cross-validated Correlation Coefficient (R2cv) of 0.8564, respectively. The stability and validity of the model were evaluated by validation of RMSE = 0.1857. This paper provided a way to predict the inhibition activity of phthalimide analogue toward pIC50 from their structures alone and gave some insight into structural features related to phthalimide analogue.