Computational hunting of natural active compounds as an alternative for Remdesivir to target RNA-dependent polymerase
Corresponding Author(s) : Mohd Saeed
Cellular and Molecular Biology,
Vol. 67 No. 1: Issue 1
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 êžŒ-6.29 kcal/mol and 58.39 µMêžŒ, and êžŒ-7.93kcal/mol and 45.3 µMêžŒ, 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.
Virtual screening Remdesivir COVID-19 Cyclocurcumin.
Saeed, M., Saeed, A., Alam, M. J., & Alreshidi, M. (2021). Computational hunting of natural active compounds as an alternative for Remdesivir to target RNA-dependent polymerase. Cellular and Molecular Biology, 67(1), 45–49. https://doi.org/10.14715/cmb/2021.67.1.7
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