In-silico Comparative Study and Quantitative Structure-activity Relationship Analysis of Some Structural and Physiochemical Descriptors of Elvitegravir Analogs

Elvitegravir is a new-generation drug which acts as an integrase inhibitor of the HIV virus. The potential inhibition has been tested from the clinical trial data. Here the work basically deals with the quantitative structure-activity relationship (QSAR) analysis by considering some of the physiochemical descriptors like molecular weight, logP, molar volume, and structural descriptors like Winers index, and molecular topological index of the drug analogs. The descriptors were calculated from the E-Dragon server and the multiple linear regression equation models were built by using Minitab tools. The different combinations of structural and physiochemical descriptors were considered for model derivation. The best three models were chosen by observing high R-Sq value, high F-value and low residual errors. The P values (regression) for the three models indicates the significance of the considered descriptors.The overall results obtained with these model suggest that for this perticular drug the activity is dependent on physiochemical descriptors.