In Silico Interactions of Steviol with Monoamine Oxidase Enzymes

Authors

  • Kun Harismah Department of Chemical Engineering, Faculty of Engineering, Universitas Muhammadiyah Surakarta, Surakarta, Indonesia https://orcid.org/0000-0002-8231-8164
  • Mahmoud Mirzaei Biosensor Research Center, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran

DOI:

https://doi.org/10.22034/labinsilico20011003

Keywords:

Steviol, Monoamine oxidase, Enzyme, Docking, Simulation

Abstract

Interactions of steviol with each of monoamine oxidase A and B (MAO-A and MAO-B) enzymes were investigated by the in silico approach. Molecular Docking simulations (MDs) were performed explore the interacting ligand…target complex formations of steviol…MAO-A and steviol…MAO-B complex systems. The results indicated better formation of steviol…MAO-A complex than steviol…MAO-B complex in both of quantitative and qualitative aspects. The values of binding energy (BE) and inhibition constant (KI) indicated stronger steviol…MAO-A complex than steviol…MAO-B complex. Moreover, MAO enzyme contains Flavin group in the active site, in which steviol interacted with the Flavin of MAO-A only not with that of MAO-B proposing steviol as a possible inhibitor of MAO-A enzyme activity. Based on the employed in silico approach, the mechanism of action of steviol…MAO interactions were clarified very well.

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Published

2020-06-30

How to Cite

Harismah, K., & Mirzaei, M. (2020). In Silico Interactions of Steviol with Monoamine Oxidase Enzymes. Lab-in-Silico, 1(1), 3–6. https://doi.org/10.22034/labinsilico20011003

Issue

Vol. 1 No. 1 (2020)

Section

Original Research Article

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