In Silico Studies of Synthetic Sulfatide as a Potential Drug Candidate Against Covid-19

Samet Kocabay; Mehmet Abdullah Alagöz; Hıncal Gökhan Bakır; Birnur Akkaya

doi:10.17776/csj.1081777

EN

In Silico Studies of Synthetic Sulfatide as a Potential Drug Candidate Against Covid-19

Abstract

Sulfatides play various roles in many biological processes such as cancer metastasis, viral infections and regulation in nerve cells. The sulfatide molecules are related with hypertension diseases in which ACE2 (Angiotensin converting enzyme) is important for regulating blood pressure. ACE2 is also a key receptor for Covid-19 and highly expressed many different tissue types. Understanding the interaction between the sulfatides and ACE2 might be a key factor to develop potential novel treatments against Covid-19. Here we studied the interaction of main protease enzyme (6LU7) of Covid-19 with native sulfatide(A), chitosan based synthetic sulfatide(B) and inhibitor N3, through in silico studies such as molecular docking, molecular dynamics, ADMET prediction and target selection analysis. The compounds A, B and N3 bind the virus protease enzyme with docking score of -5.420, -6.009, -6.161 kcal/mol respectively indicates synthetic sulfatide binds better than native sulfatide and comparable to N3. Besides, molecular dynamics studies were carried out to reveal the stability of the complexes of interest. ADMET and target prediction studies carried out to reveal pharmacological properties and toxicity of the complexes and synthetic sulfatide found to be a drug-like molecule. We anticipate that computational investigation of virus interaction mechanisms will be an important starting point for experimental research in drug development efforts against Covid-19.

Keywords

Sulfatide, Covid-19, Drug design, Molecular docking, MD simulation.

Project Number

Yok

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Details

Primary Language

English

Subjects

-

Journal Section

Research Article

Authors

Samet Kocabay ^*
0000-0002-0120-2910
Türkiye

Mehmet Abdullah Alagöz
0000-0001-9961-4616
Türkiye

Hıncal Gökhan Bakır
0000-0003-0974-1481
Türkiye

Birnur Akkaya
0000-0001-9139-1884
Türkiye

Publication Date

June 29, 2022

Submission Date

March 2, 2022

Acceptance Date

June 3, 2022

Published in Issue

Year 2022 Volume: 43 Number: 2

DOI

https://doi.org/10.17776/csj.1081777

IZ

https://izlik.org/JA85SU45DG

APA

Kocabay, S., Alagöz, M. A., Bakır, H. G., & Akkaya, B. (2022). In Silico Studies of Synthetic Sulfatide as a Potential Drug Candidate Against Covid-19. Cumhuriyet Science Journal, 43(2), 238-245. https://doi.org/10.17776/csj.1081777

AMA

1.Kocabay S, Alagöz MA, Bakır HG, Akkaya B. In Silico Studies of Synthetic Sulfatide as a Potential Drug Candidate Against Covid-19. CSJ. 2022;43(2):238-245. doi:10.17776/csj.1081777

Chicago

Kocabay, Samet, Mehmet Abdullah Alagöz, Hıncal Gökhan Bakır, and Birnur Akkaya. 2022. “In Silico Studies of Synthetic Sulfatide As a Potential Drug Candidate Against Covid-19”. Cumhuriyet Science Journal 43 (2): 238-45. https://doi.org/10.17776/csj.1081777.

EndNote

Kocabay S, Alagöz MA, Bakır HG, Akkaya B (June 1, 2022) In Silico Studies of Synthetic Sulfatide as a Potential Drug Candidate Against Covid-19. Cumhuriyet Science Journal 43 2 238–245.

IEEE

[1]S. Kocabay, M. A. Alagöz, H. G. Bakır, and B. Akkaya, “In Silico Studies of Synthetic Sulfatide as a Potential Drug Candidate Against Covid-19”, CSJ, vol. 43, no. 2, pp. 238–245, June 2022, doi: 10.17776/csj.1081777.

ISNAD

Kocabay, Samet - Alagöz, Mehmet Abdullah - Bakır, Hıncal Gökhan - Akkaya, Birnur. “In Silico Studies of Synthetic Sulfatide As a Potential Drug Candidate Against Covid-19”. Cumhuriyet Science Journal 43/2 (June 1, 2022): 238-245. https://doi.org/10.17776/csj.1081777.

JAMA

1.Kocabay S, Alagöz MA, Bakır HG, Akkaya B. In Silico Studies of Synthetic Sulfatide as a Potential Drug Candidate Against Covid-19. CSJ. 2022;43:238–245.

MLA

Kocabay, Samet, et al. “In Silico Studies of Synthetic Sulfatide As a Potential Drug Candidate Against Covid-19”. Cumhuriyet Science Journal, vol. 43, no. 2, June 2022, pp. 238-45, doi:10.17776/csj.1081777.

Vancouver

1.Samet Kocabay, Mehmet Abdullah Alagöz, Hıncal Gökhan Bakır, Birnur Akkaya. In Silico Studies of Synthetic Sulfatide as a Potential Drug Candidate Against Covid-19. CSJ. 2022 Jun. 1;43(2):238-45. doi:10.17776/csj.1081777