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All Studies   Meta Analysis    Recent:   

In silico screening of Chinese herbal medicines with the potential to directly inhibit 2019 novel coronavirus

Zhang et al., Journal of Integrative Medicine, doi:10.1016/j.joim.2020.02.005
Mar 2020  
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Quercetin for COVID-19
22nd treatment shown to reduce risk in July 2021
 
*, now known with p = 0.0031 from 11 studies.
No treatment is 100% effective. Protocols combine complementary and synergistic treatments. * >10% efficacy in meta analysis with ≥3 clinical studies.
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In Silico study showing that 13 natural compounds from Chinese herbal medicines have potential anti-2019-nCoV activity by binding to viral proteins such as papain-like protease (PLpro), 3C-like protease (3CLpro), and the spike protein. Authors searched literature and databases to identify 115 antiviral natural compounds that exist in Chinese herbs, then used ADME screening and molecular docking to select 13 absorbable compounds that could potentially inhibit 2019-nCoV. Quercetin docked with PLpro (binding energy -4.62 kcal/mol) and 3CLpro (-6.25 kcal/mol). By searching herbal databases, 125 Chinese herbs containing at least two of these 13 compounds were identified. Further screening for traditional use against respiratory infections yielded 26 herbals, which network analysis predicted could regulate viral infection, immune/inflammation, and hypoxia response. The results suggest these 26 medicinal plants may directly inhibit 2019-nCoV through multiple compounds and mechanisms.
In Silico studies predict inhibition of SARS-CoV-2, or minimization of side effects, with quercetin or metabolites via binding to the spike Note A, Alavi, Azmi (B), Chandran, Kandeil, Mandal, Moschovou, Nguyen, Pan, Thapa (B), Şimşek, Mpro Note B, Akinwumi, Alanzi, Ibeh, Kandeil, Mandal, Moschovou, Nguyen, Qin, Rehman, Sekiou (B), Singh, Thapa (B), Wang, Zhang, Shaik, Waqas, RNA-dependent RNA polymerase Note C, Corbo, PLpro Note D, Ibeh, Zhang, ACE2 Note E, Chandran, Ibeh, Qin, Thapa (B), Şimşek, Alkafaas, TMPRSS2 Note F, Chandran, helicase Note G, Alanzi, Singh (B), endoribonuclease Note H, Alavi, cathepsin L Note I, Ahmed, Wnt-3 Note J, Chandran, FZD Note K, Chandran, LRP6 Note L, Chandran, ezrin Note M, Chellasamy, ADRP Note N, Nguyen, NRP1 Note O, Şimşek, EP300 Note P, Hasanah, PTGS2 Note Q, Qin, HSP90AA1 Note R, Qin, Hasanah, matrix metalloproteinase 9 Note S, Sai Ramesh, IL-6 Note T, Yang, Yang (B), IL-10 Note U, Yang, VEGFA Note V, Yang (B), and RELA Note W, Yang (B) proteins. In Vitro studies demonstrate efficacy in Calu-3 Note X, DiGuilio, A549 Note Y, Yang, HEK293-ACE2+ Note Z, Singh (C), Huh-7 Note AA, Pan, Caco-2 Note AB, Roy, Vero E6 Note AC, Kandeil, El-Megharbel, Roy, mTEC Note AD, Wu, and RAW264.7 Note AE, Wu cells. Animal studies demonstrate efficacy in K18-hACE2 mice Note AF, Aguado, db/db mice Note AG, Wu, Wu (B), BALB/c mice Note AH, Shaker, and rats El-Megharbel (B). Quercetin reduced proinflammatory cytokines and protected lung and kidney tissue against LPS-induced damage in mice Shaker.
Zhang et al., 31 Mar 2020, peer-reviewed, 5 authors. Contact: shanghai_zhang@hotmail.com.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
This PaperQuercetinAll
In silico screening of Chinese herbal medicines with the potential to directly inhibit 2019 novel coronavirus
Deng-Hai Zhang, Kun-Lun Wu, Xue Zhang, Sheng-Qiong Deng, Bin Peng
Journal of Integrative Medicine, doi:10.1016/j.joim.2020.02.005
Objective: In this study we execute a rational screen to identify Chinese medical herbs that are commonly used in treating viral respiratory infections and also contain compounds that might directly inhibit 2019 novel coronavirus (2019-nCoV), an ongoing novel coronavirus that causes pneumonia. Methods: There were two main steps in the screening process. In the first step we conducted a literature search for natural compounds that had been biologically confirmed as against sever acute respiratory syndrome coronavirus or Middle East respiratory syndrome coronavirus. Resulting compounds were cross-checked for listing in the Traditional Chinese Medicine Systems Pharmacology Database. Compounds meeting both requirements were subjected to absorption, distribution, metabolism and excretion (ADME) evaluation to verify that oral administration would be effective. Next, a docking analysis was used to test whether the compound had the potential for direct 2019-nCoV protein interaction. In the second step we searched Chinese herbal databases to identify plants containing the selected compounds. Plants containing 2 or more of the compounds identified in our screen were then checked against the catalogue for classic herbal usage. Finally, network pharmacology analysis was used to predict the general in vivo effects of each selected herb. Results: Of the natural compounds screened, 13 that exist in traditional Chinese medicines were also found to have potential anti-2019-nCoV activity. Further, 125 Chinese herbs were found to contain 2 or more of these 13 compounds. Of these 125 herbs, 26 are classically catalogued as treating viral respiratory infections. Network pharmacology analysis predicted that the general in vivo roles of these 26 herbal plants were related to regulating viral infection, immune/inflammation reactions and hypoxia response. Conclusion: Chinese herbal treatments classically used for treating viral respiratory infection might contain direct anti-2019-nCoV compounds.
Conflicts of interest The authors declare no competing interests. Appendix A. Supplementary data Supplementary data to this article can be found online at https://doi.org/10.1016/j.joim.2020.02.005.
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