Targeting CoV-2 spike RBD and ACE-2 interaction with flavonoids of Anatolian propolis by in silico and in vitro studies in terms of possible COVID-19 therapeutics


Güler H. İ. , Ay Şal F., Can Z., Kara Y. , Yıldız O. , Beldüz A. O. , ...More

Turkish Journal Of Biology, vol.45, pp.530-548, 2021 (Journal Indexed in SCI Expanded)

  • Publication Type: Article / Article
  • Volume: 45
  • Publication Date: 2021
  • Doi Number: 10.3906/biy-2104-5
  • Title of Journal : Turkish Journal Of Biology
  • Page Numbers: pp.530-548

Abstract

Propolis is a multi-functional bee product rich in polyphenols. In this study, the inhibitory effect of Anatolian propolis against
SARS-coronavirus-2 (SARS-CoV-2) was investigated in vitro and in silico. Raw and commercial propolis samples were used, and both
samples were found to be rich in caffeic acid, p-coumaric acid, ferulic acid, t-cinnamic acid, hesperetin, chrysin, pinocembrin, and
caffeic acid phenethyl ester (CAPE) at HPLC-UV analysis. Ethanolic propolis extracts (EPE) were used in the ELISA screening test
against the spike S1 protein (SARS-CoV-2): ACE-2 interaction for in vitro study. The binding energy values of these polyphenols to the
SARS-CoV-2 spike and ACE-2 protein were calculated separately with a molecular docking study using the AutoDock 4.2.6 program.
In addition, the pharmacokinetics and drug-likeness properties of these eight polyphenols were calculated according to the SwissADME
tool. The binding energy value of pinocembrin was highest in both receptors, followed by chrysin, CAPE, and hesperetin. Based on the
in silico modeling and ADME (absorption, distribution, metabolism, and excretion) behaviors of the eight polyphenols, the compounds
exhibited the potential ability to act effectively as novel drugs. The findings of both studies showed that propolis has a high inhibitory
potential against the Covid-19 virus. However, further studies are now needed