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QSAR Analysis of 3- and 4-substituted 7-hydroxycoumarins as Novel 17β-HSD3 Inhibitors

Mukesh C Sharma

A series of 3- and 4-substituted 7-hydroxycoumarins analogues were analyzed for structure–activity relationship using sphere exclusion algorithm method. The QSAR studies were analyzed and the structural features contributing to the enhancement of activity were identified. 2D-QSAR statistically significant model with coefficient of determination (r2) of 0.8291 and cross validated correlation coefficient (q2) of 0.7455. The 2D-QSAR results revealed that that the presence of chloro or fluoro substituents would increase the 17β-HSD3 inhibitory activity and presence of bulky electron withdrawing groups at R1 and R2 position of ring would increases the 17β-HSD3 inhibitory activity. Based on the results obtained from these analysis some compounds were designed which show enhancement in activity compared to the parent compound.