Investigation of potential inhibitor properties of ethanolic propolis extracts against ACE-II receptors for COVID-19 treatment by Molecular Docking Study

Abstract

The angiotensin-converting enzyme (ACE)-related carboxypeptidase, ACE-II, is a type I integral membrane protein of 805 amino acids that contains one HEXXH-E zinc binding consensus sequence. ACE-II has been implicated in the regulation of heart function and also as a functional receptor for the coronavirus that causes the severe acute respiratory syndrome (SARS). In this study, the potential of some flavonoids present in propolis to bind to ACE II receptors was calculated in silico. Binding constants of ten flavonoids, caffeic acid, caffeic acid phenethyl ester, chrysin, galangin, myricetin, rutin, hesperetin, pinocembrin, luteolin and quercetin were measured using the AutoDock 4.2 molecular docking program. And also, these binding constants were compared to reference ligand of MLN-4760. The results are shown that rutin has the best inhibition potentials among the studied molecules with high binding energy -8,97 kcal/mol and Ki 0,261 M, and it is followed by myricetin, caffeic acid phenethyl ester, hesperetin and pinocembrin. However, the reference molecule has binding energy of -7,28 kcal/mol and 4,65 M. In conclusion, the high potential of flavonoids in ethanolic propolis extracts to bind to ACE II receptors indicates that this natural bee product has high potential for Covid- 19 treatment, but this needs to be supported by experimental studies.

Journal

Title: ScienceOpen Preprints

Publisher: ScienceOpen

Publication date (Electronic preprint): 22 April 2020

Affiliations

[1 ] Karadeniz Technical University, Faculty of Science, Department of Molecular Biology and Genetics, 61080, Trabzon, Turkey

[2 ] Karadeniz Technical University, Faculty of Medicine, Department of Biostatistics and Medical Informatics, 61080, Trabzon, Turkey

[3 ] Karadeniz Technical University, Faculty of Pharmacy, Basic Pharmaceutical Sciences, Department of Biochemistry, 61080, Trabzon, Turkey

[4 ] Karadeniz Technical University, Faculty of Science, Department Biology, 61080, Trabzon, Turkey

[5 ] Karadeniz Technical University, Faculty of Science, Department of Chemisty, 61080, Trabzon, Turkey

Article

DOI: 10.14293/S2199-1006.1.SOR-.PP5BWN4.v1

License:

This work has been published open access under Creative Commons Attribution License CC BY 4.0 , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. Conditions, terms of use and publishing policy can be found at www.scienceopen.com .