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25 January 2022: Database Analysis

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

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

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

MOL IDIngredientClassificationChem 2DCore target
MOL000098QuercetinFlavonoidIL6, EGFR, CASP3, RELA, PTGS2, PPARG, NOS3
MOL000006LuteolinFlavonoidIL6, EGFR, CASP3, RELA, PTGS2, PPARG,
MOL000173WogoninFlavonoidIL6, CASP3, MAPK14, RELA, PTGS2, PPARG, LCK
MOL000422KaempferolFlavonoidCASP3, MAPK8, RELA, PTGS2, PPARG, NOS3
MOL008228AndrographinFlavonoidPTGS2, NOS3
MOL0030955-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)chromoneFlavonoidMAPK14, PTGS2, PPARG, NOS3, LCK
MOL001689AcacetinFlavonoidCASP3, RELA, PTGS2, LCK
MOL008239Quercetin tetramethyl(3′,4′,5,7) etherFlavonoidMAPK14, PTGS2, PPARG, NOS3
MOL008204Mono-O-methylwightinFlavonoidMAPK14, PTGS2, PPARG, NOS3
MOL008209DeoxycamptothecineAlkaloidMAPK14, PTGS2, PPARG, NOS3
MOL003283(2R,3R,4S)-4-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-2,3-dimethylol-tetralin-6-ol (Isolariciresinol)LignansMAPK14, PTGS2, PPARG, NOS3
MOL002928Oroxylin aFlavonoidIL6, CASP3, PTGS2, LCK
MOL002309IndirubinAlkaloidMAPK14, PTGS2, PPARG, NOS3
MOL008206MoslosooflavoneFlavonoidMAPK14, PTGS2, PPARG, LCK
MOL008230Andrographidine FFlavonoidMAPK14, PTGS2, PPARG
MOL000358β-sitosterolSteroidCASP3, NFKB1, PTGS2
MOL001551BetulinTerpenoidMAPK3, MAPK1, NFKB1

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Medical Science Monitor eISSN: 1643-3750
Medical Science Monitor eISSN: 1643-3750