Investigation of potential inhibitor properties of ethanolic propolis extracts against ACE-II receptors for COVID-19 treatment by molecular docking study


Guler H. İ. , Tatar G., Yildiz O., Belduz A. O. , Kolayli S.

ARCHIVES OF MICROBIOLOGY, vol.203, no.6, pp.3557-3564, 2021 (Peer-Reviewed Journal) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 203 Issue: 6
  • Publication Date: 2021
  • Doi Number: 10.1007/s00203-021-02351-1
  • Journal Name: ARCHIVES OF MICROBIOLOGY
  • Journal Indexes: Science Citation Index Expanded, Scopus, Academic Search Premier, Aquatic Science & Fisheries Abstracts (ASFA), BIOSIS, CAB Abstracts, Chemical Abstracts Core, EMBASE, Environment Index, Food Science & Technology Abstracts, MEDLINE, Veterinary Science Database
  • Page Numbers: pp.3557-3564
  • Keywords: Coronavirus, COVID-19, Propolis, Flavonoids, ACE-II, Molecular docking, BRAZILIAN GREEN PROPOLIS, ANTIOXIDANT ACTIVITY, PHENOLIC COMPOSITION, FLAVONOIDS, MECHANISMS, PRODUCTS, HONEY, ACID

Abstract

The angiotensin-converting enzyme (ACE)-related carboxypeptidase, ACE-II, is a type I integral membrane protein of 805 amino acids that contains 1 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 presents in propolis to bind to ACE-II receptors was calculated with 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 - 8.04 kcal/mol, and it is followed by myricetin, quercetin, caffeic acid phenethyl ester and hesperetin. However, the reference molecule has binding energy of - 7.24 kcal/mol. 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.