Virtual Screening and Molecular Docking to Study the Mechanism of Chinese Medicines in the Treatment of Coronavirus Infection

25 January 2022 : Database Analysis

Fan Ping^1ADE, Yanxia Wang^1C, Xia Shen^1AG*, Conge Tan^2G, Lin Zhu^1BF, Wenwen Xing^2D, Jun Xu^3AD

DOI: 10.12659/MSM.934102

Med Sci Monit 2022; 28:e934102

Background Material and Methods Results Discussion Conclusions References

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Table 1 Active ingredient list of HDHs in the treatment of coronavirus infection.

MOL ID	Ingredient	Classification	Core target
MOL000098	Quercetin	Flavonoid	IL6, EGFR, CASP3, RELA, PTGS2, PPARG, NOS3
MOL000006	Luteolin	Flavonoid	IL6, EGFR, CASP3, RELA, PTGS2, PPARG,
MOL000173	Wogonin	Flavonoid	IL6, CASP3, MAPK14, RELA, PTGS2, PPARG, LCK
MOL000422	Kaempferol	Flavonoid	CASP3, MAPK8, RELA, PTGS2, PPARG, NOS3
MOL008228	Andrographin	Flavonoid	PTGS2, NOS3
MOL003095	5-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)chromone	Flavonoid	MAPK14, PTGS2, PPARG, NOS3, LCK
MOL001689	Acacetin	Flavonoid	CASP3, RELA, PTGS2, LCK
MOL008239	Quercetin tetramethyl(3′,4′,5,7) ether	Flavonoid	MAPK14, PTGS2, PPARG, NOS3
MOL008204	Mono-O-methylwightin	Flavonoid	MAPK14, PTGS2, PPARG, NOS3
MOL008209	Deoxycamptothecine	Alkaloid	MAPK14, PTGS2, PPARG, NOS3
MOL003283	(2R,3R,4S)-4-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-2,3-dimethylol-tetralin-6-ol (Isolariciresinol)	Lignans	MAPK14, PTGS2, PPARG, NOS3
MOL002928	Oroxylin a	Flavonoid	IL6, CASP3, PTGS2, LCK
MOL002309	Indirubin	Alkaloid	MAPK14, PTGS2, PPARG, NOS3
MOL008206	Moslosooflavone	Flavonoid	MAPK14, PTGS2, PPARG, LCK
MOL008230	Andrographidine F	Flavonoid	MAPK14, PTGS2, PPARG
MOL000358	β-sitosterol	Steroid	CASP3, NFKB1, PTGS2
MOL001551	Betulin	Terpenoid	MAPK3, MAPK1, NFKB1

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