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

Supporting Institution

Yok

Project Number

Yok

References

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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

Cite

RIS / Bibtex

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

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https://doi.org/10.31083/j.fbl2712331

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

Abstract

Keywords

Öz

Supporting Institution

Project Number

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

Cite

Cited By

Investigation of inhibitory effect of sulfated chitosan oligomer on human heparanase enzyme: in silico and in vitro studies

The C24:0 Sulfatide Isoform as an Important Molecule in Type 1 Diabetes