Targeting CoV-2 Spike RBD: ACE-II complex with phenolic compounds from Cistus (Cistus L.) Bee Pollen for COVID-19 treatment by Molecular Docking Study

Halil İbrahim Güler; Yakup Kara

doi:10.35206/jan.762734

EN

Targeting CoV-2 Spike RBD: ACE-II complex with phenolic compounds from Cistus (Cistus L.) Bee Pollen for COVID-19 treatment by Molecular Docking Study

Abstract

Spike glycoprotein on the surface of the SARS-CoV-2 is a class I fusion protein that plays a role in the initial attachment of the virus to the human ACE-II receptor. 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 the present study, a molecular docking study was performed using eleven flavonoids present in Cistus bee pollen against the CoV-2 Spike RBD/ACE-II complex and compared their affinity with the FDA approved drug hydroxychloroquine (HCQ). Binding constants of eleven flavonoids, catechin, pinocembrin, chrysin, caffeic acid phenethyl ester, p-OH Benzoic acid, syringic acid, t-cinnamic acid, p-Coumaric acid, rutin, ferulic acid and gallic acid were measured using the AutoDock 4.2 molecular docking software. Also, these binding constants were then compared to the reference molecule of hydroxychloroquine. According to docking analysis, the results showed us that catechin has the best inhibiton potential among the all analyzed molecules with the high binding energy (-7.77 kcal/mol) and the lowest Ki (2.03 µM) and it is followed by pinocembrin, chrysin, caffeic acid phenethyl ester, respectively. Besides, the reference molecule hydroxychloroquine has binding energy of -7.53 kcal/mol and 3.04 µM. Consequently, high potential of flavonoids in extracts of Cistus bee pollen to interact with CoV-2 Spike RBD/ACE-II complex indicates that this natural product has high potential for Covid-19 treatment, but this needs to be supported by further studies

Keywords

Covid-19, Cistus (Cistus L.) Bee Pollen, flavonoids, ,CoV-2 Spike RBD/ACE-II, molecular docking

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Details

Primary Language

English

Subjects

-

Journal Section

Research Article

Authors

Halil İbrahim Güler ^*
Türkiye

Yakup Kara
Türkiye

Publication Date

October 6, 2020

Submission Date

July 2, 2020

Acceptance Date

August 24, 2020

Published in Issue

Year 2020 Volume: 3 Number: 1

DOI

https://doi.org/10.35206/jan.762734

IZ

https://izlik.org/JA69JB52MX

APA

Güler, H. İ., & Kara, Y. (2020). Targeting CoV-2 Spike RBD: ACE-II complex with phenolic compounds from Cistus (Cistus L.) Bee Pollen for COVID-19 treatment by Molecular Docking Study. Journal of Apitherapy and Nature, 3(1), 10-23. https://doi.org/10.35206/jan.762734

AMA

1.Güler Hİ, Kara Y. Targeting CoV-2 Spike RBD: ACE-II complex with phenolic compounds from Cistus (Cistus L.) Bee Pollen for COVID-19 treatment by Molecular Docking Study. J.Apit.Nat. 2020;3(1):10-23. doi:10.35206/jan.762734

Chicago

Güler, Halil İbrahim, and Yakup Kara. 2020. “Targeting CoV-2 Spike RBD: ACE-II Complex With Phenolic Compounds from Cistus (Cistus L.) Bee Pollen for COVID-19 Treatment by Molecular Docking Study”. Journal of Apitherapy and Nature 3 (1): 10-23. https://doi.org/10.35206/jan.762734.

EndNote

Güler Hİ, Kara Y (October 1, 2020) Targeting CoV-2 Spike RBD: ACE-II complex with phenolic compounds from Cistus (Cistus L.) Bee Pollen for COVID-19 treatment by Molecular Docking Study. Journal of Apitherapy and Nature 3 1 10–23.

IEEE

[1]H. İ. Güler and Y. Kara, “Targeting CoV-2 Spike RBD: ACE-II complex with phenolic compounds from Cistus (Cistus L.) Bee Pollen for COVID-19 treatment by Molecular Docking Study”, J.Apit.Nat., vol. 3, no. 1, pp. 10–23, Oct. 2020, doi: 10.35206/jan.762734.

ISNAD

Güler, Halil İbrahim - Kara, Yakup. “Targeting CoV-2 Spike RBD: ACE-II Complex With Phenolic Compounds from Cistus (Cistus L.) Bee Pollen for COVID-19 Treatment by Molecular Docking Study”. Journal of Apitherapy and Nature 3/1 (October 1, 2020): 10-23. https://doi.org/10.35206/jan.762734.

JAMA

1.Güler Hİ, Kara Y. Targeting CoV-2 Spike RBD: ACE-II complex with phenolic compounds from Cistus (Cistus L.) Bee Pollen for COVID-19 treatment by Molecular Docking Study. J.Apit.Nat. 2020;3:10–23.

MLA

Güler, Halil İbrahim, and Yakup Kara. “Targeting CoV-2 Spike RBD: ACE-II Complex With Phenolic Compounds from Cistus (Cistus L.) Bee Pollen for COVID-19 Treatment by Molecular Docking Study”. Journal of Apitherapy and Nature, vol. 3, no. 1, Oct. 2020, pp. 10-23, doi:10.35206/jan.762734.

Vancouver

1.Halil İbrahim Güler, Yakup Kara. Targeting CoV-2 Spike RBD: ACE-II complex with phenolic compounds from Cistus (Cistus L.) Bee Pollen for COVID-19 treatment by Molecular Docking Study. J.Apit.Nat. 2020 Oct. 1;3(1):10-23. doi:10.35206/jan.762734