QSAR study of some TIBO derivatives: A non conventional topological parameter approach

Abstract

Human Immunodeficiency Virus type 1 (HIV-1) reverse transcriptase is an important target for chemotherapeutic agents against the AIDS disease. 4,5,6,7-Tetrahydro- 5-methylimidazo[4,5,1-jk][1,4]benzodiazepin-2(1H)-ones (TIBO) derivatives are potent non-nucleoside reverse transcriptase inhibitors (NNRTIs). In the present study the aim of the author is to use some non conventional topological parameter in order to find the binding affinity of the TIBO derivatives in the set of compound. The Multiple Linear Regression (MLR) is used to find the best model in order to get the better binding affinity of the drug. The role of constitutional parameter, RBF (Rotatable Bond Friction), information indices, Yindex (Balaben Yindex) along with the indicator parameter shows the higher correlation with the inhibitory concentration (pIC50) of the drug.