3D-QSAR Study on Coumarin Analogues as Potent Inhibitors of MAO-B using a COMFA Approach.

Comparative molecular field analysis (CoMFA) is a promising new approach to structure/activity correlation. With the aim to find out the structural features intended for the MAO inhibitory activity, in the present communication we report COMFA Analysis of Coumarin Analogues. The resulting model exhibited good q2 and r2 values up to 0.713 and 0.881 for CoMFA. The contributions from the steric and electrostatic fields were 1.361 and 0.908 respectively. The 3D QSAR analysis provides interesting insights in understanding the Steric and Electronic structural requirements for MAO-B inhibitory activity. Further all molecules were subjected to the toxicity assessment using Molinspiration and Osiris Calculations. Among the various MAO-B inhibitors, compound no-3 is the optimum drug candidate with respect to the activity and toxicity.