Affiliations: [a]
Department of Chemical Engineering, Faculty of Engineering, Universitas Muhammadiyah Surakarta, Surakarta, Indonesia
| [b]
Department of Pharmaceutical Biotechnology, Faculty of Pharmacy, Universitas Muhammadiyah Surakarta, Surakarta, Indonesia
| [c]
Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran
| [d]
Pediatric Inherited Diseases Research Center, Research Institute for Primordial Prevention of Non-Communicable Disease, Isfahan University of Medical Sciences, Isfahan, Iran
| [e]
Child Growth and Development Research Center, Research Institute for Primordial Prevention of Non-Communicable Disease, Isfahan University of Medical Sciences, Isfahan, Iran
| [f]
Department of Biomaterials, Nanotechnology and Tissue Engineering, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran
Correspondence:
[*]
Corresponding author: Mahmoud Mirzaei, Child Growth and Development Research Center, Research Institute for Primordial Prevention of Non-Communicable Disease, Isfahan University of Medical Sciences, Isfahan, Iran. E-mail: [email protected].
Abstract: A list of coumarin derivatives (A-P) were investigated in this work for recognizing their reactivity features and their functions towards the monoamine oxidase (MAO) enzyme biomarkers. In this regard, the models showed that he additional of molecular groups to the original scaffold of coumarin could significantly change the reactivity features leading to various tendency for contributing to reactions with other substances. In this case, were varied based on the obtained values of chemical hardness and softness parameters. Subsequently, formations of interacting ligand-target complexes indicated the coumarin derivatives could work as selective substances for interacting with each of MAOA (D) and MAOB (L) enzyme biomarkers, in which a common substance (E) was also observed for formation of interacting complexes with both of MAOA and MAOB targets. As a consequence, the models of coumarin were seen suitable for interacting with the MAO enzyme biomarkers with the purposes of detection and medication. All required information of this work were obtained in the in silico medium.
Keywords: Coumarin, monoamine oxidase, inhibitor, biomarker, in silico
