Abstract
The hunt for potential lead/drug molecules from different resources, especially from natural resources, for possible treatment of COVID-19 is ongoing. Several compounds have already been identified, but only a few are good enough to show potential against the virus. Among the identified druggable target proteins of SARS-CoV-2, this study focuses on non-structural RNA-dependent RNA polymerase protein (RdRp), a well-known enzyme for both viral genome replication and viral mRNA synthesis, and is therefore considered to be the primary target. In this study, the virtual screening followed by an in-depth docking study of the Compounds Library found that natural compound Cyclocurcumin and Silybin B have strong interaction with RdRp and much better than the remdesivir with free binding energy and inhibition constant value as ꞌ-6.29 kcal/mol and 58.39 µMꞌ, and ꞌ-7.93kcal/mol and 45.3 µMꞌ, respectively. The finding indicated that the selected hits (Cyclocurcumin and Silybin B) could act as non-nucleotide anti-polymerase agents, and can be further optimized as a potential inhibitor of RdRp by benchwork experiments.
Highlights
The threat of the COVID-19 (2019 novel coronavirus disease) is expeditiously increasing and leading to cause a global health and economic issue, causing more than 26 million cases leading to ~873,000 deaths allinclusive, with a probable mortality rate of ~3.3 % [1]
Among the identified druggable target proteins of SARS-CoV-2, this study focuses on non-structural RNA-dependent RNA polymerase protein (RdRp), a well-known enzyme for both viral genome replication and viral mRNA synthesis, and is considered to be the primary target
Cyclocurcumin and Silybin B have demonstrated effective interactions with RdRp compared to other compounds
Summary
The threat of the COVID-19 (2019 novel coronavirus disease) is expeditiously increasing and leading to cause a global health and economic issue, causing more than 26 million cases leading to ~873,000 deaths allinclusive, with a probable mortality rate of ~3.3 % [1]. On March 11, 2020, the World Health Organization announced COVID-19 as a worldwide pandemic because of the rapid SARS-CoV-2 propagation globally. There are no effective pharmacological therapies that can evoke viral confinement and removing SARS-CoV-2 infections effectively and as well as no large-spectrum medications for other pathogenic coronaviruses, except the analog nucleotide remdesivir. Even to date there is no approved vaccine against this virus, there are many in various phases of the clinical trial. Various platforms exist for the design of candidate vaccines for COVID-19 which includes nucleicacid vaccines, non-replicating viral vectors vaccines, virus vaccines, and protein-based vaccines [7]. The prevalence of contact-to-contact transmission of coronavirus is probably due to the high virus spike protein interaction with the host receptor [10,11,12], leading to a rapid increase of infection globally
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