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

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dc.contributor.authorKocabay, Samet
dc.contributor.authorAlagöz, Mehmet
dc.contributor.authorBakır, Hıncal Gokhan
dc.contributor.authorAkkaya, Birnur
dc.date.accessioned2024-08-04T19:42:54Z
dc.date.available2024-08-04T19:42:54Z
dc.date.issued2022
dc.departmentİnönü Üniversitesien_US
dc.description.abstractSulfatides 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.en_US
dc.identifier.doi10.17776/csj.1081777
dc.identifier.endpage245en_US
dc.identifier.issn2587-2680
dc.identifier.issn2587-246X
dc.identifier.issue2en_US
dc.identifier.startpage238en_US
dc.identifier.trdizinid1116466en_US
dc.identifier.urihttps://doi.org/10.17776/csj.1081777
dc.identifier.urihttps://search.trdizin.gov.tr/yayin/detay/1116466
dc.identifier.urihttps://hdl.handle.net/11616/88777
dc.identifier.volume43en_US
dc.indekslendigikaynakTR-Dizinen_US
dc.language.isoenen_US
dc.relation.ispartofCumhuriyet Science Journalen_US
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.titleIn Silico Studies of Synthetic Sulfatide as a Potential Drug Candidate Against Covid-19en_US
dc.typeArticleen_US

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