Research Articles

Are Coumarin Derivatives The New Keys in Depression Treatment? In silico Key-lock Fitting Analysis of Coumarin Derivatives with Monoamine Oxidase-A

Vol. 7 (2020) Published October 26, 2020

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Abstract

The research of ligand-protein interactions with in silico molecular modeling studies on the atomic level gives an opportunity to be understood the pharmacokinetic metabolism of anti-depressant drug candidates. Monoamine oxidase (MAO) enzymes are important targets for the treatment of depressive disorder. MAOs have two isoforms as MAO-A and MAO-B being responsible for catalyzing of neurological amines. In this study a new series of coumarin derivatives were designed for selective and reversible inhibition of MAO-A enzyme. 3rd, 5th and 7th positions were selected to be placed of five different side groups. Docking procedures of each ligand in M series of these novel 125 compounds were executed with 10 runs by using AutoDock4.2 software. Docking results were analyzed via Discovery Studio 3.1 (Biovia Inc.). The most promising compounds were M118 and M123 according to selectivity index, SI (MAO-B/MAO-A)=180 fold and 209 fold and Ki values 7.25 nM and 12.01 nM, respectively. Overall, the current study provided significant knowledge for the development of new anti-depressant drugs.

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Author information

  • Dilara Karaman

    Uludag University

  • Kemal Yelekci

    Kadir Has University image/svg+xml

  • Serkan Altuntas

    Staromics OU Company

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Karaman, D.; YELEKCI, K.; ALTUNTAS, S. Are Coumarin Derivatives The New Keys in Depression Treatment? In Silico Key-Lock Fitting Analysis of Coumarin Derivatives With Monoamine Oxidase-A. J Pharm Chem 2020, 7. https://doi.org/10.14805/jphchem.2020.art119.
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Received
August 18, 2020
Published
October 26, 2020
Section
Research Articles

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Keywords

  • coumarin derivatives
  • monoamine oxidase
  • de novo drug design
  • molecular modeling
  • docking

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