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Screening of inhibitors against SARS-CoV-2 spike protein and their capability to block the viral entry mechanism : a viroinformatics study
المؤلفون المشاركون
Baig, Muhammad Hasan
Park, Taehwan
Khan, Mohd. Imran
al-Utaybi, Saqr Sultan
Dong, Jae June
Faruq, Abd al-Azim
المصدر
Saudi Journal of Biological Sciences
العدد
المجلد 28، العدد 6 (30 يونيو/حزيران 2021)، ص ص. 3262-3269، 8ص.
الناشر
تاريخ النشر
2021-06-30
دولة النشر
السعودية
عدد الصفحات
8
التخصصات الرئيسية
الملخص 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.
نمط استشهاد جمعية علماء النفس الأمريكية (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
نمط استشهاد الجمعية الأمريكية للغات الحديثة (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
نمط استشهاد الجمعية الطبية الأمريكية (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
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references : p. 3268-3269
رقم السجل
BIM-1425326
قاعدة معامل التأثير والاستشهادات المرجعية العربي "ارسيف Arcif"
أضخم قاعدة بيانات عربية للاستشهادات المرجعية للمجلات العلمية المحكمة الصادرة في العالم العربي
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