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Repositioning Therapeutics for COVID-19: Virtual Screening of the Potent Synthetic and Natural Compounds as SARS-CoV-2 3CLpro Inhibitors

Sattari et al., Research Square, doi:10.21203/
Jun 2020  
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In Silico study identifying kappa-carrageenan and other compounds as potential candidates for SARS-CoV-2 inhibition.
13 preclinical studies support the efficacy of iota-carrageenan for COVID-19:
3 In Silico studies Alsaidi, Sattari, Thet
Sattari et al., 29 Jun 2020, preprint, 3 authors.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
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Repositioning Therapeutics for COVID-19: Virtual Screening of the Potent Synthetic and Natural Compounds as SARS-CoV-2 3CLpro Inhibitors
Ahmad Sattari, Ali Ramazani, Hamideh Aghahosseini
Today, nding potential therapeutics for COVID-19 caused by the widespread transmission of SARS-CoV-2 has become a global challenge. Molecular docking investigation of the therapeutic potential of marketed drugs is a fast and cost effective approach to provide a solution to this problem. In this study, docking simulations performed on the reported structure of the virus main protease, 3CLpro, to identify potential inhibitors. Accordingly, a database of 50 synthetic compounds including approved drugs and those undergoing clinical trials, and 40 natural compounds particularly those employed in traditional Iranian medicine was constructed. The results indicated that the anti-in ammatory drugs, Licofelone acyl glucuronide and delta-bilirubin, and natural compounds such as kappa-carrageenan conformer and beta-D-galactopyranosyl with minimal side-effects, according to in-vitro studies, are good candidates to block the enzymatic activity of SARS-CoV-2 3CLpro. Moreover, the compound 1 could be a potential drug candidate for COVID-19 due to its favorable interactions with the 3CLpro.
Supplementary Files This is a list of supplementary les associated with this preprint. Click to download. SupportingInformation.docx GraphicalAbstract.tif
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