Valence Connectivity Indices and Shape Indices Based Study of Testosterone Derivatives as SHBG Ligand
Rajesh K. Singh, Khan Mohd . Adil · 2013
Six descriptors namely shape indices (of order 1, 2 and 3) and valence connectivity indices (of order 0, 1 and 2) of forty SHBG binding testosterone derivatives have been calculated with the help of CAChe Pro of Fujitsu software using the semiemperical PM3 Hamiltonian. Observed biological activities of all forty compounds are in terms of pKd (SHBG-ligand dissociation parameter). These six descriptors have been used in deriving regression models. Shape indices (of order 1, 2 and 3) appear good descriptors for QSAR study of testosterone derivatives. Among these three descriptors, shape index (of order 3) is the best. The top five QSAR models developed from these descriptors have high predictive power and can be used to find out the SHBG activity of any new derivative of testosterone. The quality of regression has been adjudged by correlation coefficient, cross validation coefficient and statistical parameters obtained from Smith’s Statistical Package (version 2.80).