In-silico evaluation of bioactive compounds from tea as potential SARS-CoV-2 nonstructural protein 16 inhibitors

Background and aim: A novel coronavirus, called the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been found to cause COVID-19 in humans and some other mammals. The nonstructural protein 16 (NSP16) of SARS-CoV-2 plays a significant part in the replication of viruses and suppresses the ability of innate immune system to detect the virus. Therefore, inhibiting NSP16 can be a secure path towards identifying a potent medication against SARS-CoV-2. Tea (Camellia sinensis) polyphenols have been reported to exhibit potential treatment options against various viral diseases. Methods: We conducted molecular docking and structural dynamics studies with a set of 65 Tea bioactive compounds to illustrate their ability to inhibit NSP16 of SARS-CoV-2. Moreover, post-simulations end state thermodynamic free energy calculations were estimated to strengthen our results. Results and conclusion: Six bioactive tea molecules showed better docking scores than the standard molecule sinefungin. These results were further validated by MD simulations, where Theaflavin compound demonstrated lower binding free energy in comparison to the standard molecule sinefungin. The compound theaflavin could be considered as a novel lead compound for further evaluation by in-vitro and in-vivo studies.

關鍵字

SARS-CoV-2 ； COVID-19 ； NSP16 ； MM-PBSA ； Methyltransferase ； MD simulations

參考文獻

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被引用紀錄

Mandal, S. K., Rehman, M. M. U., Katyal, A., Rajvanshi, K., Kannan, M., Garg, M., Murugesan, S., & Deepa, P. (2024). In silico anti-viral assessment of phytoconstituents in a traditional (Siddha Medicine) polyherbal formulation - Targeting Mpro and pan-coronavirus post-fusion Spike protein. Journal of Traditional and Complementary Medicine, 14(1), 55-69. https://doi.org/10.1016/j.jtcme.2023.07.004

Jarerattanachat, V., Boonarkart, C., Hannongbua, S., Auewarakul, P., & Ardkhean, R. (2023). In silico and in vitro studies of potential inhibitors against Dengue viral protein NS5 Methyl Transferase from Ginseng and Notoginseng. Journal of Traditional and Complementary Medicine, 13(1), 1-10. https://doi.org/10.1016/j.jtcme.2022.12.002

Isidoro, C., Chang, A. C. F., & Sheen, L. Y. (2022). Natural products as a source of novel drugs for treating SARS-CoV2 infection. Journal of Traditional and Complementary Medicine, 12(1), 1-5. https://doi.org/10.1016/j.jtcme.2022.02.001

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In-silico evaluation of bioactive compounds from tea as potential SARS-CoV-2 nonstructural protein 16 inhibitors

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