QSAR study of substituted 1,3,4-oxadiazole naphthyridines as HIV-1 integrase inhibitors

A linear quantitative structure activity relationship (QSAR) model is presented for modeling and predicting the inhibition of HIV-1 integrase. The model was produced by using the stepwise multiple linear regression technique on a database that consists of 67 recently discovered 1,3,4-oxadiazole substituted naphthyridine derivatives. The developed QSAR model was evaluated for statistical significance and predictive power. The key conclusion of this study is that valence connectivity index order 1, lowest unoccupied molecular orbital and dielectric energy significantly affect the inhibition of HIV-1 integrase activity by 1,3,4-oxadiazole substituted naphthyridine derivatives. The selected physicochemical descriptors serve as a first guideline for the design of novel and potent antagonists of HIV-1 integrase.

Graphical abstractQSAR model indicates that valence connectivity index order 1, low unoccupied molecular orbital and dielectric energy are playing an important role in the HIV-1 integrase inhibitory activities of 1,3,4-oxadiazole substituted naphthyridine derivatives.Figure optionsDownload full-size imageDownload as PowerPoint slide