P. N. Tripathi, Alok Pratap Singh, Kaleem Ahmad
Abstract: The various QSAR models have been developed to predict the activities in terms of log 1/C for 16 compounds of 5-Reductase Inhibitors of humans Type-2 derivatives of 4-X-N-Y-6-Azaandrost-ene-3-ones with the help of quantum chemical viz., HOMO energy, LUMO energy, absolute hardness, Softness, Chemical Potential and electronegativity and Physiochemical parameter Molar Refractivity ( MR), Molecular Volume (MV), Parachor (Pc), Refraction Index (n), Surface Tension (), Density (D), Polarizability, (), Average Mass.The comparison between these two type of descriptors models indicates that quantum chemical models are more informative than topological models. The parameter adopted in quantum chemical the calculation is the semi-empirical PM3 based. The QSAR model sixth provides a good arrangement between obs log 1/c & predicted activity.
Keywords: Absolute hardness, Chemical potential, electronegativity, Global Softness, HOMO, LUMO, Molar Refractivity MR Molecular Volume MV, Parachor, Refraction Index n, Surface Tension, Density, Polarizability, Average Mass, PM3