![](/images/graphics-bg.png)
Screening of inhibitors against SARS-CoV-2 spike protein and their capability to block the viral entry mechanism : a viroinformatics study
Joint Authors
Baig, Muhammad Hasan
Park, Taehwan
Khan, Mohd. Imran
al-Utaybi, Saqr Sultan
Dong, Jae June
Faruq, Abd al-Azim
Source
Saudi Journal of Biological Sciences
Issue
Vol. 28, Issue 6 (30 Jun. 2021), pp.3262-3269, 8 p.
Publisher
Publication Date
2021-06-30
Country of Publication
Saudi Arabia
No. of Pages
8
Main Subjects
Abstract EN
SARS-CoV-2, previously named 2019 novel coronavirus (2019-nCoV), has been associated with the global pandemic of acute respiratory distress syndrome.
first reported in December 2019 in the Wuhan province of China, this new RNA virus has several folds higher transmission among humans than its other family member (SARS-CoV and MERS-CoV).
The SARS-CoV-2 spike receptor-binding domain (RBD) is the region mediating the binding of the virus to host cells via Angiotensin-converting enzyme 2(ACE2), a critical step of viral.
here in this study, we have utilized in silico approach for the virtual screening of antiviral library extracted from the Asinex database against the receptor binding domain (RBD) of the S1 subunit of the SARS-CoV-2 spike glycoprotein.
further, the molecules were ranked based on their binding affinity against RBD, and the top 15 molecules were selected.
the affinity of these selected molecules to interrupt the ACE2-spike interaction was also studied.
It was found that the chosen molecules were demonstrating excellent binding affinity against spike protein, and these molecules were also very effectively interrupting the ACE2-RBD interaction.
furthermore, molecular dynamics (MD) simulation studies were utilized to investigate the top 3 selected molecules’ stability in the ACE2-RBD complexes.
to the best of our knowledge, this is the first study where molecules’ inhibitory potential against the Receptor binding domain (RBD) of the S1 subunit of the SARS-CoV-2 spike glycoprotein and their inhibitory potential against the ACE2-Spike has been studied.
we believe that these compounds can be further tested as a potential therapeutic option against COVID-19.
American Psychological Association (APA)
Faruq, Abd al-Azim& Baig, Muhammad Hasan& Khan, Mohd. Imran& Park, Taehwan& al-Utaybi, Saqr Sultan& Dong, Jae June. 2021. Screening of inhibitors against SARS-CoV-2 spike protein and their capability to block the viral entry mechanism : a viroinformatics study. Saudi Journal of Biological Sciences،Vol. 28, no. 6, pp.3262-3269.
https://search.emarefa.net/detail/BIM-1425326
Modern Language Association (MLA)
Faruq, Abd al-Azim…[et al.]. Screening of inhibitors against SARS-CoV-2 spike protein and their capability to block the viral entry mechanism : a viroinformatics study. Saudi Journal of Biological Sciences Vol. 28, no. 6 (2021), pp.3262-3269.
https://search.emarefa.net/detail/BIM-1425326
American Medical Association (AMA)
Faruq, Abd al-Azim& Baig, Muhammad Hasan& Khan, Mohd. Imran& Park, Taehwan& al-Utaybi, Saqr Sultan& Dong, Jae June. Screening of inhibitors against SARS-CoV-2 spike protein and their capability to block the viral entry mechanism : a viroinformatics study. Saudi Journal of Biological Sciences. 2021. Vol. 28, no. 6, pp.3262-3269.
https://search.emarefa.net/detail/BIM-1425326
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 3268-3269
Record ID
BIM-1425326