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. 2021 Apr 21;12:648037. doi: 10.3389/fphar.2021.648037

TABLE 5.

Binding energy between selected targets and active compounds investigated in this study.

Binding energy (kcal/mol)
Target Structure Loganin Ursolic acid Morroniside Paeoniflorin Albiflorin
IL1B 1T4Q −6.6 7.7 −6.9 −6.7 −6.8
IL6 IIL6 −6.6 7.8 −6.6 7.2 −7
VEGFA 1KAT −6.8 7.7 −6.3 7.6 −7.3
TNF 1A8M −6.5 7.8 −6.7 7.2 −7
STAT3 6NJS −7.4 8.2 −7.2 −7.2 −7.4
FOS 1G2E −7 7.7 −7.1 −7.4 −7.4
TP53 6MXZ −6.8 7.5 −6.3 −7.4 −6.5
LGALS3 4BL1 −8.2 −8.6 8.8 8.4 8.3

Note: Grey cells with values in bold correspond to the compound-target relationship predicted in Figure 5.