In silico, 6LU7 protein inhibition using dihydroxy-3-phenyl coumarin derivatives for SARS-CoV-2

Mücahit Özdemir; Baybars Köksoy; Deniz Ceyhan; Mustafa Bulut; Bahattin Yalcin

doi:10.18596/jotcsa.753157

EN

In silico, 6LU7 protein inhibition using dihydroxy-3-phenyl coumarin derivatives for SARS-CoV-2

Abstract

The new emerging coronavirus (SARS-CoV-2) has become a global health problem with very rapid transmission from person to person, causing severe acute respiratory problems. In the circumstance, the discovery of vaccines or drugs to eradicate or reduce the impact of the COVID-19 has made it imperative to develop new approaches. In the current situation, many drugs on the drug bank have been researched computationally and the synthesis has not been emphasized much. We tested 42 coumarin derivatives (1a-14c) containing 14 different substituents, which are secondary metabolites of plants, and the anticoagulant coumadin (warfarin) drug as a reference by docking method on 6LU7 main protease. Optimized geometries, electron motions and energy values of all coumarins were also determined using the Density Functional Theory (DFT) method. Coumarins formed strong interactions with HIS41, CYS145 and other amino acids in the active site of the main protease. In general, 6,7-dihydroxy-3-phenylcoumarin derivatives gave relatively higher scores, and for all coumarins, biphenyl (for 10a, -8.6 kcal/mol; 10b, -8.3 kcal/mol; 10c -7.9 kcal/mol) and 4-trifluoromethylphenyl (for 13a, -8.1 kcal/mol; 13b, -8.1 kcal/mol; 13c -8.3 kcal/mol) substituted coumarin had the highest score. The coumarins data reported in this study serves as a stepping stone for in vitro and in vivo experimental research for vaccine development purposes.

Keywords

Thanks

The numerical calculations reported in this paper were fully performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).

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Details

Primary Language

English

Subjects

Biochemistry and Cell Biology (Other), Organic Chemistry

Journal Section

Research Article

Authors

Mücahit Özdemir
0000-0002-0840-4953
Türkiye

Baybars Köksoy
0000-0001-7939-5380
Türkiye

Deniz Ceyhan This is me
0000-0003-1811-3858
Türkiye

Mustafa Bulut
0000-0001-9598-2649
Türkiye

Bahattin Yalcin ^*
0000-0003-4448-1101
Türkiye

Publication Date

October 30, 2020

Submission Date

June 15, 2020

Acceptance Date

July 9, 2020

Published in Issue

Year 2020 Volume: 7 Number: 3

DOI

https://doi.org/10.18596/jotcsa.753157

IZ

https://izlik.org/JA32CM34ME

Cite

RIS / Bibtex

APA

Özdemir, M., Köksoy, B., Ceyhan, D., Bulut, M., & Yalcin, B. (2020). In silico, 6LU7 protein inhibition using dihydroxy-3-phenyl coumarin derivatives for SARS-CoV-2. Journal of the Turkish Chemical Society Section A: Chemistry, 7(3), 691-712. https://doi.org/10.18596/jotcsa.753157

AMA

1.Özdemir M, Köksoy B, Ceyhan D, Bulut M, Yalcin B. In silico, 6LU7 protein inhibition using dihydroxy-3-phenyl coumarin derivatives for SARS-CoV-2. JOTCSA. 2020;7(3):691-712. doi:10.18596/jotcsa.753157

Chicago

Özdemir, Mücahit, Baybars Köksoy, Deniz Ceyhan, Mustafa Bulut, and Bahattin Yalcin. 2020. “In Silico, 6LU7 Protein Inhibition Using Dihydroxy-3-Phenyl Coumarin Derivatives for SARS-CoV-2”. Journal of the Turkish Chemical Society Section A: Chemistry 7 (3): 691-712. https://doi.org/10.18596/jotcsa.753157.

EndNote

Özdemir M, Köksoy B, Ceyhan D, Bulut M, Yalcin B (October 1, 2020) In silico, 6LU7 protein inhibition using dihydroxy-3-phenyl coumarin derivatives for SARS-CoV-2. Journal of the Turkish Chemical Society Section A: Chemistry 7 3 691–712.

IEEE

[1]M. Özdemir, B. Köksoy, D. Ceyhan, M. Bulut, and B. Yalcin, “In silico, 6LU7 protein inhibition using dihydroxy-3-phenyl coumarin derivatives for SARS-CoV-2”, JOTCSA, vol. 7, no. 3, pp. 691–712, Oct. 2020, doi: 10.18596/jotcsa.753157.

ISNAD

Özdemir, Mücahit - Köksoy, Baybars - Ceyhan, Deniz - Bulut, Mustafa - Yalcin, Bahattin. “In Silico, 6LU7 Protein Inhibition Using Dihydroxy-3-Phenyl Coumarin Derivatives for SARS-CoV-2”. Journal of the Turkish Chemical Society Section A: Chemistry 7/3 (October 1, 2020): 691-712. https://doi.org/10.18596/jotcsa.753157.

JAMA

1.Özdemir M, Köksoy B, Ceyhan D, Bulut M, Yalcin B. In silico, 6LU7 protein inhibition using dihydroxy-3-phenyl coumarin derivatives for SARS-CoV-2. JOTCSA. 2020;7:691–712.

MLA

Özdemir, Mücahit, et al. “In Silico, 6LU7 Protein Inhibition Using Dihydroxy-3-Phenyl Coumarin Derivatives for SARS-CoV-2”. Journal of the Turkish Chemical Society Section A: Chemistry, vol. 7, no. 3, Oct. 2020, pp. 691-12, doi:10.18596/jotcsa.753157.

Vancouver

1.Mücahit Özdemir, Baybars Köksoy, Deniz Ceyhan, Mustafa Bulut, Bahattin Yalcin. In silico, 6LU7 protein inhibition using dihydroxy-3-phenyl coumarin derivatives for SARS-CoV-2. JOTCSA. 2020 Oct. 1;7(3):691-712. doi:10.18596/jotcsa.753157