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Anti-COVID-19 Effects of Ten Structurally Different Hydrolysable Tannins through Binding with the Catalytic-Closed Sites of COVID-19 Main Protease: An In-Silico Approach
Version 1
: Received: 15 March 2020 / Approved: 17 March 2020 / Online: 17 March 2020 (15:43:48 CET)
How to cite:
Khalifa, I.; Zhu, W.; Nafie, M.S.; Dutta, K.; Li, C. Anti-COVID-19 Effects of Ten Structurally Different Hydrolysable Tannins through Binding with the Catalytic-Closed Sites of COVID-19 Main Protease: An In-Silico Approach. Preprints2020, 2020030277. https://doi.org/10.20944/preprints202003.0277.v1
Khalifa, I.; Zhu, W.; Nafie, M.S.; Dutta, K.; Li, C. Anti-COVID-19 Effects of Ten Structurally Different Hydrolysable Tannins through Binding with the Catalytic-Closed Sites of COVID-19 Main Protease: An In-Silico Approach. Preprints 2020, 2020030277. https://doi.org/10.20944/preprints202003.0277.v1
Khalifa, I.; Zhu, W.; Nafie, M.S.; Dutta, K.; Li, C. Anti-COVID-19 Effects of Ten Structurally Different Hydrolysable Tannins through Binding with the Catalytic-Closed Sites of COVID-19 Main Protease: An In-Silico Approach. Preprints2020, 2020030277. https://doi.org/10.20944/preprints202003.0277.v1
APA Style
Khalifa, I., Zhu, W., Nafie, M.S., Dutta, K., & Li, C. (2020). Anti-COVID-19 Effects of Ten Structurally Different Hydrolysable Tannins through Binding with the Catalytic-Closed Sites of COVID-19 Main Protease: An In-Silico Approach. Preprints. https://doi.org/10.20944/preprints202003.0277.v1
Chicago/Turabian Style
Khalifa, I., Kunal Dutta and Chunmei Li. 2020 "Anti-COVID-19 Effects of Ten Structurally Different Hydrolysable Tannins through Binding with the Catalytic-Closed Sites of COVID-19 Main Protease: An In-Silico Approach" Preprints. https://doi.org/10.20944/preprints202003.0277.v1
Abstract
Coronavirus disease 2019 (COVID-19) was recently appeared all over the world. The viral main protease (3-chymotrypsin-like cysteine enzyme) controls COVID-19 duplication and manages its life cycle, making it a drug discovery target. Therefore, herein, we analyzed the theoretical approaches of 10 structurally different hydrolysable tannins as natural anti-COVID-19 through binding with the main protease of 2019-nCoV using molecular docking modelling via Molecular Operating Environment (MOE v2009) software. Our results revealed that there are top three hits may serve as potential anti-COVID-19 lead molecules for further optimization and drug development to control COVID-19. Pedunculagin, tercatain, and punicalin were found to faithfully interact with the receptor binding site and catalytic dyad (Cys145 and His41) of COVID-19 main protease, showing their successfully inhibit the protease enzyme of 2019-nCoV. We anticipated that this study would pave way for tannins based novel small molecules as more efficacious and selective anti-COVID-19 therapeutic compounds.
Medicine and Pharmacology, Medicine and Pharmacology
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
