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

Cumhuriyet Science Journal

article

Samet KOCABAY¹  Mehmet Abdullah ALAGÖZ²  Hıncal Gökhan BAKIR²  Birnur AKKAYA³ 

[1] INONU UNIVERSITY;İNÖNÜ ÜNİVERSİTESİ;SİVAS CUMHURİYET ÜNİVERSİTESİ

关键词: Sulfatide;    Covid-19;    Drug design;    Molecular docking;    MD simulation.;   

DOI  :  10.17776/csj.1081777

学科分类：工程和技术（综合）

来源: Cumhuriyet University

【 摘 要 】

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.

【 授权许可】

CC BY-NC-ND