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Iranian Journal of Public Health، جلد ۵۰، شماره ۵، صفحات ۱۰۲۸-۱۰۳۶
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عنوان انگلیسی In Silico Comparison of Separate or Combinatorial Effects of Po-tential Inhibitors of the SARS-CoV-2 Binding Site of ACE2
چکیده انگلیسی مقاله Background: The COVID-19 is a pandemic viral infection with a high morbidity rate, leading to many worldwide deaths since the end of 2019. The RBD (Receptor Binding Domain) of SARS-CoV-2 through its spike utilizes several host molecules to enter host cells. One of the most important ones is the angiotensin-converting enzyme 2 (ACE2), an enzyme normally engaged in renin angiotensin pathway and is responsible for hypertension regulation. As different articles have analyzed separate compounds which can bind ACE2 as the potential virus entry blockers, and each one with a different molecular docking algorithm, in this study we compared all candidate compounds individually as well as their combinations using a unique validated software to introduce most promising ones. Methods: We collected and prepared a list of all available compounds which potentially can inhibit RBD binding site of the ACE2 from different studies and then reanalyzed and compared them using the Patchdock (ver. 1.3) as a suitable molecular docking algorithm for analysis of separate compounds or their combinations. Results: Saikosaponin A (e.g. in Bupleurum chinense), Baicalin (e.g. in several species in the genus Scutellaria), Glycyrrhizin (Glycyrrhiza glabra), MLN-4760 and Umifenovir better occupied ACE2 to inhibit viral RBD binding and are suggested as the top five inhibitors of the SARS-CoV-2 binding site of ACE2. Their combinatory effects were also inspiring concurrent ACE2 blockade. Conclusion: The results propose greatest compounds and their combinatory anti-SARS-CoV-2 effects in order to decrease the time and expenses required for further experimental designs.
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نویسندگان مقاله | Mostafa Shakhsi-Niaei
1. Department of Genetics, Faculty of Basic Sciences, Shahrekord University, Shahrekord, Iran 2. Research Institute of Biotechnology, Shahrekord University, Shahrekord, Iran 3. COVID-19 Research Group, Faculty of Basic Sciences, Shahrekord University, Shahrekord, Iran


| Ehsan Heidari Soureshjani
1. COVID-19 Research Group, Faculty of Basic Sciences, Shahrekord University, Shahrekord, Iran 2. Blood Transfusion Research Center, High Institute for Research and Education in Transfusion Medicine, Teh-ran, Iran 3. Shahrekord Regional Blood Transfusion Center, Shahrekord, Iran


| Ali Babaheydari
Department of Applied Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran
نشانی اینترنتی https://ijph.tums.ac.ir/index.php/ijph/article/view/23398
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