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Investigating the interactions of FCS-304 and other Monoamine Oxidase (MAO) A Inhibitors Using Molecular Docking | Abstract
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Journal of Computational Methods in Molecular Design

Abstract

Investigating the interactions of FCS-304 and other Monoamine Oxidase (MAO) A Inhibitors Using Molecular Docking

Author(s): Vijay H. Masand, Devidas T. Mahajan, Anil M. Manikrao, Niranjan Mahajan, Pravin N. Khatale, Rahul D. Jawarkar, Taibi Ben Hadda

4-propyl-2H-benzo[h]-chromen-2-one (FCS-304) is a derivative of coumarin which inhibits MAO-A. Selective MAO-A inhibitors are used in the treatment of neurological disorders such as depression. In this article, we have carried out molecular docking analysis of FCS-304 and other anti-depressent drugs to understand the structural features responsible for their potent antidepressant activity. The analysis reveals that the majority of interactions of FCS-304 are either hydrophobic or steric in nature whereas other anti-depressent drugs like Clorgyline, Iproniazide etc. have interacted MAO-A isoform through hydrophobic as well as polar interactions. In agreement with the previous results the presence of hydrophobic group at position number 4 is quite favorable. The present analysis indicates that presence of hydrogen donor at the end of chain present at the position 4 and hydrophobic group at position 8 could be advantageous. The analysis is useful for future drug designing.