DFT-based QSAR study of testosterone and its derivatives Original Research Article

QSAR study of derivatives of testosterone has been made with the help of quantum mechanical parameters such as Absolute Hardness (η) and Electronegativity (χ). These two parameters have been derived with the help of density functional theory. The 3-D modeling and geometry optimization of all the compounds have been done with the help of PCMODEL software and semiempirical PM3 calculations performed with the help of WinMOPAC-7.21 software. The absolute hardness provides valuable information due to maximum hardness principle and used in development of QSAR. The information provided by electronegativity is not as clear as in case of absolute hardness.