In silico screening of Chinese herbal medicines with the potential to directly inhibit 2019 novel coronavirus
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.
Among the selected natural compounds, 13 were found to have potential anti-2019-ncov activities. In addition, 125 Chinese herbal medicines were found to contain two or more of the 13 compounds. Among the 125 herbs, 26 are classified as the treatment of viral respiratory infection. Network pharmacology analysis predicted that the general role of these 26 plants in vivo was related to the regulation of viral infection, immune / inflammatory response and hypoxia response.
Conclusion: Traditional Chinese herbal medicine for the treatment of viral respiratory tract infection may contain direct anti-2019-ncov compounds.
Interpretation: the author (China France cooperation) screened 125 kinds of traditional Chinese medicine through literature search, and predicted the total effect in vivo of each selected traditional Chinese medicine by network pharmacology analysis method. There are 26 kinds of traditional Chinese medicine are classified as the treatment of viral respiratory tract infection. The general effect in vivo is related to the regulation of viral infection, immune / inflammatory response and hypoxia response.
13 kinds of molecules that can inhibit covid-19
M1 betulinic acid M2 tyrosine m3 cryptotanshinone M4 demethoxyreserpine M5 dihydromo-c-linolenic acid
M6 dihydrotanshinone, M7 kaempferol, M8 lignin, M9 mupinamodepra, m10n CIS ferulotyramine
M11 quercetin, M12 taxol, M13 Tanshinone
26 kinds of antiviral Chinese Medicine
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.
