Atomic softness-based QSAR study of testosterone

摘要

Ionization potential of an atom in a molecule, electron affinity of an atom in a molecule, and quantum chemical descriptor atomic softness values E-n(double dagger)-based quantitative structure-activity relationship (QSAR) study of testosterone derivatives have been done with the help of PM3 calculations on WinMOPAC 7.21 software. The 3D modeling and geometry optimization of all the compounds have been done with the help of PCMODEL software. The biological activities of testosterone derivatives have been taken from literature. The predicted values of biological activity with the help of multiple linear regression (MLR) analysis is very close to observed biological activity. The cross-validation coefficient and correlation coefficient also indicate that the QSAR model is valuable. Regression analysis shows a very good relationship with biological activity and E,,l values. With the help of these values, prediction of the biological activity of any unknown compound is possible. (c) 2005 Wiley Periodicals, fnc.