Steviol and Iso-Steviol vs. Cyclooxygenase Enzymes: In Silico Approach
DOI:
https://doi.org/10.22034/labinsilico20011011Keywords:
Steviol, Iso-steviol, Cyclooxygenase, In silico, Docking, Molecular simulationAbstract
Complex formations of each of steviol and iso-steviol, both originated from stevia, with two types of cyclooxygenase enzymes (COX-1 and COX-2) were investigated employing the in silico methodology. Molecular properties for singular ligands (steviol and iso-steviol) were examined in addition to their interaction with targets (COX-1 and COX-2) to yield complexes. The properties for singular ligand indicated their differences because of keto?enol change from steviol to iso-steviol, in which the corresponding interacting properties approved such different properties. Among the complex systems, steviol was assigned as better component than iso-steviol for contributing to interactions with both of COX-1 and COX-2 enzymes, in which it was very well specified for complex formation with COX enzymes. Quantum chemical computations and molecular docking simulations were performed to evaluate required properties, in addition to available properties, for examining the investigated systems of this work.
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