Table 3.
Molecular docking parameters and results of key ingredients binding to hub targets.
| Key ingredients | Target | Vina score | Cavity size | Center | Size | ||||
|---|---|---|---|---|---|---|---|---|---|
| x | y | z | x | y | z | ||||
Quercetin |
PTGS2 | −9.4 | 4392 | 13.702 | 49.228 | 64.724 | 21 | 30 | 29 |
| TNF | −8.9 | 10384 | 29.389 | −21.424 | 41.646 | 35 | 35 | 35 | |
| IL6 | −9.1 | 2422 | −28.73 | 32.674 | 41.7 | 27 | 21 | 21 | |
| JUN | −8 | 1710 | −2.548 | −5.371 | 20.862 | 21 | 21 | 32 | |
| IL1B | −6.9 | 145 | −15.895 | 9.344 | −14.260 | 21 | 21 | 21 | |
| CCL2 | −7.3 | 195 | −3.977 | −17.987 | 4.759 | 21 | 21 | 21 | |
| IFNG | −7 | 932 | 7.332 | 35.436 | 22.884 | 31 | 21 | 35 | |
| IL4 | −6.9 | 70 | 9.769 | 34.813 | −0.368 | 21 | 21 | 21 | |
| IL10 | −6.6 | 73 | 13.752 | 61.149 | 41.144 | 21 | 21 | 21 | |
| CXCL8 | −6.2 | 92 | 18.369 | −13.86 | −17.202 | 21 | 21 | 21 | |
|
| |||||||||
Kaempferol |
PTGS2 | −9.5 | 5179 | 11.893 | 52.644 | 16.694 | 33 | 21 | 29 |
| TNF | −9 | 10384 | 29.389 | −21.424 | 41.646 | 35 | 35 | 35 | |
| IL6 | −8.8 | 2422 | −28.73 | 32.674 | 41.7 | 27 | 21 | 21 | |
| JUN | −7.9 | 1710 | −2.548 | −5.371 | 20.862 | 21 | 21 | 32 | |
| IL1B | −6.6 | 154 | −22.700 | 21.788 | −13.997 | 21 | 21 | 21 | |
| CCL2 | −7.1 | 195 | −3.977 | −17.987 | 4.759 | 21 | 21 | 21 | |
| IFNG | −7.1 | 932 | 7.332 | 35.436 | 22.884 | 31 | 21 | 35 | |
| IL4 | −6.4 | 70 | 9.769 | 34.813 | −0.368 | 21 | 21 | 21 | |
| IL10 | −6.7 | 162 | 42.705 | 34.512 | 43.604 | 21 | 21 | 21 | |
| CXCL8 | −6.2 | 114 | 17.866 | −9.064 | −0.582 | 21 | 21 | 21 | |
|
| |||||||||
Wogonin |
PTGS2 | −9.1 | 5179 | 11.893 | 52.644 | 16.694 | 33 | 26 | 29 |
| TNF | −9 | 10384 | 29.389 | −21.424 | 41.646 | 35 | 35 | 35 | |
| IL6 | −8.3 | 2422 | −28.73 | 32.674 | 41.7 | 27 | 20 | 20 | |
| JUN | −8.4 | 1710 | −2.548 | −5.371 | 20.862 | 20 | 26 | 32 | |
| IL1B | −6.4 | 154 | −22.700 | 21.788 | −13.997 | 20 | 20 | 20 | |
| CCL2 | −6.4 | 195 | −3.977 | −17.987 | 4.759 | 20 | 20 | 20 | |
| IFNG | −6.8 | 932 | 7.332 | 35.436 | 22.884 | 31 | 20 | 35 | |
| IL4 | −6.2 | 397 | 30.6 | 32.102 | 12.819 | 20 | 20 | 20 | |
| IL10 | −7.1 | 262 | 5.253 | 57.499 | 35.389 | 20 | 20 | 20 | |
| CXCL8 | −6.3 | 114 | 17.866 | −9.064 | −0.582 | 20 | 20 | 20 | |
|
| |||||||||
Formononetin |
PTGS2 | −9.3 | 5179 | 11.893 | 52.644 | 16.694 | 33 | 21 | 29 |
| TNF | −8.2 | 703 | 32.132 | −11.15 | −7.15 | 21 | 21 | 21 | |
| IL6 | −8 | 608 | −58.308 | −3.426 | 17.841 | 21 | 21 | 21 | |
| JUN | −7.2 | 1710 | −2.548 | −5.371 | 20.862 | 21 | 21 | 32 | |
| IL1B | −6.5 | 111 | −18.334 | 4.585 | 5.997 | 21 | 21 | 21 | |
| CCL2 | −6.9 | 195 | −3.977 | −17.987 | 4.759 | 21 | 21 | 21 | |
| IFNG | −7.2 | 932 | 7.332 | 35.436 | 22.884 | 31 | 21 | 35 | |
| IL4 | −5.8 | 70 | 9.769 | 34.813 | −0.368 | 21 | 21 | 21 | |
| IL10 | −6.9 | 262 | 5.253 | 57.499 | 35.389 | 21 | 21 | 21 | |
| CXCL8 | −6.6 | 114 | 17.866 | −9.064 | −0.582 | 21 | 21 | 21 | |
|
| |||||||||
7-O-Methylisomucronulatol |
PTGS2 | −8.5 | 5179 | 11.893 | 52.644 | 16.694 | 33 | 21 | 29 |
| TNF | −8.1 | 703 | 32.132 | −11.15 | −7.15 | 21 | 21 | 21 | |
| IL6 | −8.2 | 2422 | −28.73 | 32.674 | 41.7 | 27 | 21 | 21 | |
| JUN | −7.2 | 1710 | −2.548 | −5.371 | 20.862 | 21 | 21 | 32 | |
| IL1B | −6.2 | 145 | −15.895 | 9.344 | 14.260 | 21 | 21 | 21 | |
| CCL2 | −6.1 | 195 | −3.977 | −17.987 | 4.759 | 21 | 21 | 21 | |
| IFNG | −6.5 | 3791 | −2.13 | 29.796 | 34.129 | 21 | 35 | 21 | |
| IL4 | −5.6 | 70 | 9.769 | 34.813 | −0.368 | 21 | 21 | 21 | |
| IL10 | −6.9 | 162 | 42.705 | 34.512 | 43.604 | 21 | 21 | 21 | |
| CXCL8 | −5.6 | 114 | 17.866 | −9.064 | −0.582 | 21 | 21 | 21 | |
Quercetin
Kaempferol
Wogonin
Formononetin
7-O-Methylisomucronulatol