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. 2022 Oct 10;10:1002547. doi: 10.3389/fchem.2022.1002547

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Copyright © 2022 Pisani, Catto, Muncipinto, Nicolotti, Carrieri, Rullo, Stefanachi, Leonetti and Altomare.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Panel (A) general structures of coumarin-based MAO inhibitors and MTDLs. Panel (B) CoMFA isocontour maps for MAO B (A–C) and MAO A (D–F) affinity of coumarin derivatives of general structure 1. In steric maps A and D, green and red regions show allowed and forbidden regions, respectively. Electronic density areas (B,E) are depicted as favorable (magenta) and unfavorable (grey), respectively. Lipophilic interactions (C,F) are reported as favorable (yellow) and unfavorable (cyan), respectively. CoMFA images were adapted with permission from Ref. (Catto et al., 2006). Copyright 2006, American Chemical Society. Panel (C) in vitro inhibitory data for the selected coumarins.