| 核心靶点 | 核心靶点数据库位置 | 关键化合物名称 | 结合能/kcal∙mol−1 | 对接结合位点 |
| AKT1 | 2UVM | quercetin | −6.1 | ARG-48、TYR-38、ASN-54 |
| naringenin | −5.6 | LYS-39、GLU-40 | ||
| beta-sitosterol | — | —— | ||
| formononetin | −6.4 | ARG-48、LYS-30 | ||
| Vestitol | −6.2 | ASN-54、LYS-30 | ||
| IL6 | 4ZS7 | quercetin | −7.8 | GLY-46、ARG-94 |
| naringenin | −6.6 | GLY-43 | ||
| beta-sitosterol | −6.2 | —— | ||
| formononetin | −6.9 | SER-62 | ||
| Vestitol | −6.5 | LYS-47 | ||
| MAPK3 | 2ZOQ | quercetin | −7.8 | SER-110、ARG-116、ASP-117 |
| naringenin | −7.2 | ARG-108、ASP-37、TYR-42 | ||
| beta-sitosterol | −6.9 | ASN-161 | ||
| formononetin | −8.4 | GLU-50 | ||
| Vestitol | −8.0 | LYS-131、MET-125 | ||
| VEGFA | 5HHD | quercetin | −7.9 | DAR-5 |
| naringenin | −8.1 | LYS-77、GLN-80、DSN-46 | ||
| beta-sitosterol | −6.5 | —— | ||
| formononetin | −7.5 | DLY-41 | ||
| Vestitol | −6.7 | DTH-25、DGL-26 | ||
| JUN | 1JNM | quercetin | −7.8 | DA-206、DA-314、DG-208 |
| naringenin | −7.3 | DA-413、LYS-258 | ||
| beta-sitosterol | −6.6 | —— | ||
| formononetin | −7.3 | DG-308 | ||
| Vestitol | −7.1 | DA-214、DC-216 | ||
| CASP3 | 3PCX | naringenin | −5.9 | VAL-4、ASP-253 |
| quercetin | −7.0 | ASP-40、MET-39、TYR-276、TYR-274 | ||
| beta-sitosterol | −5.0 | —— | ||
| formononetin | −6.2 | VAL-4 | ||
| Vestitol | −6.2 | MET-39、TYR-276 | ||
| MYC | 4Y7R | quercetin | −8.1 | PHE-137、TRP-95、LYS-221、ASN-265、CYS-309 |
| naringenin | −7.5 | PHE-53、LYS-221、TRP-95 | ||
| beta-sitosterol | −8.1 | —— | ||
| formononetin | −7.6 | —— | ||
| Vestitol | −7.1 | SER-141、ASN-138 | ||
| EGF | 1IVO | quercetin | −8.6 | ARG-405、SER-340、LYS-311、ARG-310 |
| naringenin | −8.4 | PRO-204、ASN-210、PRO-219、ARG-220、SER-196 | ||
| beta-sitosterol | −7.4 | —— | ||
| formononetin | −8.2 | PRO-204、ARG-220 | ||
| Vestitol | −7.7 | CYS-287、SER-340、ARG-310 | ||
| PTGS2 | 5KIR | quercetin | −10.0 | GLN-461、CYS-47 |
| naringenin | −7.6 | GLU-236、ASN-231、ARG-333、GLU-241 | ||
| beta-sitosterol | −7.1 | —— | ||
| formononetin | −9.8 | ARG-44、GLN-461、HIS-39、CYS-47 | ||
| Vestitol | −8.8 | CYS-47、ARG-44 | ||
| EGFR | 3QWQ | quercetin | −7.7 | ARG-125 |
| naringenin | −6.5 | ARG-228、ASN-210、CYS-212、ARG-198、GLU-118 | ||
| beta-sitosterol | −6.5 | —— | ||
| formononetin | −7.1 | ASN-49、LYS-56 | ||
| Vestitol | −7.8 | HIS-597、THR-581 |