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In Silico Effects of Steviol on Depression, Inflammation and Cancer Biomarkers Publisher



Harismah K1 ; Fazeli F2 ; Amini I3 ; Dai M4 ; Mirzaei M5
Authors
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Authors Affiliations
  1. 1. Department of Chemical Engineering, Faculty of Engineering, Universitas Muhammadiyah Surakarta, Surakarta, Indonesia
  2. 2. Department of Biology, Payame Noor University, Tehran, Iran
  3. 3. Department of Chemistry, Payame Noor University, Tehran, Iran
  4. 4. Department of Pharmaceutical Biotechnology, Faculty of Pharmacy, Universitas Muhammadiyah Surakarta, Surakarta, Indonesia
  5. 5. Biosensor Research Center, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran

Source: Biointerface Research in Applied Chemistry Published:2022


Abstract

Steviol (ST1), a known natural product, and methylated models (ST2-ST4) were investigated in this in silico work to see their effects were examined on each of depression, inflammation, and cancer biomarkers by participating in interactions with each of monoamine oxidase-A (MAO-A), cyclooxygenase-2 (COX-2), methyltransferase (MTN) enzymes, respectably. The stabilized structures of ST1-ST4 were achieved by performing optimization calculations. Subsequently, formations of interacting ligand-target complexes were examined by molecular docking (MD) simulations. The evaluated molecular orbital features showed a different tendency of ST1-ST4 models for contributing to electron transfer processes. Accordingly, the interacting ligand-target complexes showed differential interactions of each ligand towards each target, making ST1-ST4 as appropriate compounds for the detection of targets. The methylated ST2-ST4 models worked even better than the original ST1 model to affirm the benefit of steviol modification to achieve desired results. Meaningful interactions of ST1-ST4 with the targets also showed the possible application of steviol for the medication of each of depression, inflammation, and cancer cases. © 2021 by the authors.
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