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.