SAR and QSAR studies: Modelling of new DAPY derivatives

This work describes QSAR and SAR studies on the inhibition of reverse transcriptase by 31 novel DAPY (diarylpyrimidine) derivatives using both topological and physicochemical properties and molecular modelling parameters along with indicator parameters. The application of a multiple linear regression analysis indicated that a combination of topological and physicochemical descriptors and the indicator parameters yielded a statistically significant model for the prediction of the activity, log 1/C (50% of effective concentration of DAPY derivatives for RTs). The modelling of some new potential DAPY compounds and their maximum active comformers for the inhibition of reverse transcriptase are made by quantum molecular modelling.

Graphical abstractThis work describes QSAR and SAR studies on the inhibition of reverse transcriptase by 31 novel DAPY derivatives using both topological and physicochemical properties and molecular modelling parameters along with indicator parameters. The application of a multiple linear regression analysis indicated that a combination of topological and physicochemical descriptors and the indicator parameters yielded a statistically significant model for the prediction of activity, log 1/C (50% of effective concentration of DAPY derivatives for RTs). The modelling of some new potential DAPY compound and their maximum active conformation for the inhibition of reverse transcriptase is made by quantum molecular modelling.Figure optionsDownload full-size imageDownload as PowerPoint slide