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

Elvitegravir is a new-generation drug which acts as an integrase inhibitorofthe 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 régression équation models were built by using Minitab tools. The différent combinations of structural and physiochemical descriptors were considered for model dérivation. The bestthree models were chosen by observing high R-Sq value, high F-value and low residual errors. The P values (régression) forthe three models indicates the significance ofthe consi dered descriptors.The overall results obtained with these model suggest that for this perticular drug the activity is dependent on physiochemical descriptors.