Repositioning Therapeutics for COVID-19: Virtual Screening of the Potent Synthetic and Natural Compounds as SARS-CoV-2 3CLpro Inhibitors
Sattari et al.,
Repositioning Therapeutics for COVID-19: Virtual Screening of the Potent Synthetic and Natural Compounds as..,
Research Square, doi:10.21203/rs.3.rs-37994/v1 (Preprint)
In Silico study identifying kappa-carrageenan and other compounds as potential candidates for SARS-CoV-2 inhibition.
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.
Abstract: Repositioning Therapeutics for COVID-19: Virtual
Screening of the Potent Synthetic and Natural
Compounds as SARS-CoV-2 3CLpro Inhibitors
Ahmad Sattari
University of Zanjan
Ali Ramazani ( aliramazani@gmail.com )
University of Zanjan
Hamideh Aghahosseini
University of Zanjan
Research Article
Keywords: COVID-19, Drug discovery, Medicinal chemistry, Molecular docking, Synthetic and natural
ligands
Posted Date: June 30th, 2020
DOI: https://doi.org/10.21203/rs.3.rs-37994/v1
License: This work is licensed under a Creative Commons Attribution 4.0 International License.
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Version of Record: A version of this preprint was published at Journal of the Iranian Chemical Society on
March 26th, 2021. See the published version at https://doi.org/10.1007/s13738-021-02235-7.
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Abstract
Today, finding 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-inflammatory 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.
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