QSAR Modeling of Styrylquinoline Derivatives as HIV-1 integrase inhibitors

Abstract

AIDS is a complicated disease, and the underlying complication makes a total cure impossible. This demands the vigorous need of suitable anti-HIV agents. Styrylquinoline, a quinolone derivative emerged as a potent HIV-IN inhibitor. construct an easily transferable and reproducible model that relates the biological activities of styrylquinoline derivatives to their molecular descriptors. 2D Quantitative structure–activity relationship (QSAR) studies were carried out on a series of 36 styrylquinoline derivatives. The technique of recursive feature elimination with random forests was used to select the descriptors rich in information regarding biological activity. The selected descriptors were used in QSAR studies based on multiple linear regression (MLR) and multiple nonlinear regression (MNLR). The performance of models was evaluated by internal and external validations. The values of R_pred^2 and Q_LOO^2for the MLR model are 0.814 and 0.713 respectively, while the MNLR model has R_pred^2 and Q_LOO^2values of 0.810 and 0.699 respectively. The information obtained from 2D-QSAR models will aid in gaining a better understanding of the structural requirements for creating novel HIV-IN inhibitors.