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In-Silico Molecular Docking Study of Coumarin Derivatives in order to Investigate the Inhibitory Effects of Human Monoamine Oxidase Enzyme and DFT Studies

Credit to Download: 1 | Page Numbers 8 | Abstract Views: 83
Year: 2019
COI code: JR_JETT-7-3_018
Paper Language: English

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Authors In-Silico Molecular Docking Study of Coumarin Derivatives in order to Investigate the Inhibitory Effects of Human Monoamine Oxidase Enzyme and DFT Studies

  Marzieh Asadi - Department of Medical Biotechnology, School of Advanced Medical Sciences and Technologies, Shiraz University of Medical Sciences, Shiraz, Iran
  Moslem Sedaghat - Department of Medical Nanotechnology, School of Advanced Medical Sciences and Technologies, Shiraz University of Medical Sciences, Shiraz, Iran
  Zahra Sasani Pour - Department of Medical Nanotechnology, School of Advanced Medical Sciences and Technologies, Shiraz University of Medical Sciences, Shiraz, Iran
  Ali Mohammad Amani - Department of Medical Nanotechnology, School of Advanced Medical Sciences and Technologies, Shiraz University of Medical Sciences, Shiraz, Iran
  Ahmad Movahedpour - Student research committee, Shiraz University of Medical Sciences, Shiraz, Iran
  Sina Vakili - Department of Biochemistry, Shiraz University of Medical Sciences, School of Medicine, Shiraz, Iran

Abstract:

In the present study, DFT calculations of four coumarin derivatives and also their molecular docking with human monoamine oxidase enzyme (HMAO) were performed in order to study the inhibitory effect of these compounds. The optimized molecular geometries and vibrational frequencies were calculated at the B3LYP/6-31+G(d) level of theory without any imaginary frequency. The total energy, dipole moment and energies of the frontier molecular orbitals were calculated for all the compounds. All quantum calculations were performed using the Gaussian 03 software. The molecular docking of coumarin derivatives and phenelzine with HMAO enzyme were calculated and inhibitory effect of coumarins were compared with phenelzine. Also the binding free energy, amino acid residue and hydrogen bond interactions between all the compounds and HMAO enzyme were calculated. The binding energies for coumarins and Phenelzine are in the range of 7.04 – -6.15 Kcal/mol. The binding energy potency follows the order of: 4> 2> 3> 1> Phenelzine. The binding energy of all the compounds with HMAO enzyme was stronger than Phenelzine

Keywords:

Coumarin, antidepressant, Monoamine oxidase, DFT study, molecular docking

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COI code: JR_JETT-7-3_018

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Asadi, Marzieh; Moslem Sedaghat; Zahra Sasani Pour; Ali Mohammad Amani; Ahmad Movahedpour & Sina Vakili, 2019, In-Silico Molecular Docking Study of Coumarin Derivatives in order to Investigate the Inhibitory Effects of Human Monoamine Oxidase Enzyme and DFT Studies, Journal of Environmental Treatment Techniques 7 (3), https://www.civilica.com/Paper-JR_JETT-JR_JETT-7-3_018.htmlInside the text, wherever referred to or an achievement of this article is mentioned, after mentioning the article, inside the parental, the following specifications are written.
First Time: (Asadi, Marzieh; Moslem Sedaghat; Zahra Sasani Pour; Ali Mohammad Amani; Ahmad Movahedpour & Sina Vakili, 2019)
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