Volume 25, Issue 3 (In Press_ Autumn 2021)                   2021, 25(3): 0-0 | Back to browse issues page

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Shariatifar H, Hooshmand A, Gheibi N, Farasat A. Identification of anti HIV/Migraine drugs as potential inhibitors of SARS-Cov2 main protease using in silico assessments. Journal of Inflammatory Diseases. 2021; 25 (3)
URL: http://journal.qums.ac.ir/article-1-3260-en.html
1- Health Products Safety Research Center, Qazvin University of Medical Sciences, Qazvin, Iran
2- Research of Committee, Qazvin University of Medical Sciences, Qazvin, Iran
3- Cellular and Molecular Research Center, Research Institute for Prevention of Non-Communicable Diseases, Qazvin University of Medical Sciences
4- Cellular and Molecular Research Center, Research Institute for Prevention of Non-Communicable Diseases, Qazvin University of Medical Sciences , farasat8@gmail.com
Abstract:   (396 Views)
An acute respiratory disorder; COVID-19, which accelerated across the world caused by a novel strain of coronaviruses called Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Lack of specific antiviral drugs or proper vaccination has led to the development of new therapeutic responses against SARS-CoV-2. The Mpro 3Clpro is the main protease of the SARS-CoV-2 which plays an important role in replication and transcription of the virus. Therefore, targeting the aforementioned enzyme is a valuable approach for drug development. In the present study, the structural properties of 69 anti migraine and 212 anti HIV drugs were obtained from Drug Bank database. To select the appropriate drugs for the enzyme inhibition, the AutoDock Vina software was used. Three drugs with the highest binding affinity were chosen and molecular dynamics (MD) method was applied for better recognition of the structural changes. For this reason, we have identified Rimegepant (PubChem ID: 51049968), Dihydroergotamine (PubChem ID: 10531) and Ergotamine (PubChem ID: 8223) as potential inhibitors of SARS-CoV-2 protease which could be considered as specific agents in drug development to treat SARS-CoV-2 infections. All the above complexes were equilibrated after 70 ns. Among the aforementioned compounds, the anti-migraine drug; Rimegepant showed the highest affinity for binding to the main protease of the virus with -60.8 kJ/mol. This study provides enough evidence for further accomplishment of the identified compounds in the development of effective therapeutics methods against COVID-19 infections
Article number: 3
     
Type of Study: Research | Subject: Biotechnology

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