Abstract
PM3 based QSAR analysis of PR inhibition data of cyclic ureas
Author(s): P.P.Singh, Shriya ShuklaCyclic urea is known protease inhibitor and has been used for treatment of HIV. Thirty eight derivatives of cyclic urea whose activity is reported in terms of Ki have been chosen for QSAR study. Seven descriptors, heat of formation, molecular weight, total energy, HOMO energy, LUMO energy, absolute hardness and electronegativity in different combinations have been used for development of QSAR models. Fifty nine models have been recognized to provide good predictive models. The best among themare six which have regression coefficient values above 0.82. The combination of descriptors providing these models are (i) heat of formation, total energy, HOMO energy and electronegativity (ii) heat of formation, total energy, HOMOenergy andLUMOenergy (iii) heat of formation, total energy,HOMO energy and absolute hardness (iv) heat of formation, total energy, LUMO energy and absolute hardness (v) heat of formation, total energy, LUMO energy and electronegativity (vi) heat of formation, molecular weight, total energy and HOMO energy. It has been noticed that best three descriptors are heat of formation, total energy and molecular weight.
