Table 2 Molecular docking binding energy results (kcal/mol)
Number | Ligands/Receptors | AURKA (5dpv) | BIRC5 (3ueh) | CCNB1(4y72) | CDK1(5hq0) | CDKN3(1fq1) | TYMS (4e 28) |
|---|---|---|---|---|---|---|---|
1 | 2-octynal |  − 5.6 |  − 5.3 |  − 6 |  − 6.6 |  − 5.9 |  − 6.3 |
2 | 17-beta-estradiol |  − 7.1 |  − 6.4 |  − 7.1 |  − 6.3 |  − 6 |  − 8 |
3 | 3,3-thiobis-1-propene |  − 7.2 |  − 6.1 |  − 8.9 |  − 9.6 |  − 9.2 |  − 7.9 |
4 | 3,4-benzopyrene |  − 11.3 |  − 7.1 |  − 13 |  − 13 |  − 9.2 |  − 9.1 |
5 | 5,7-dihydroxyflavone |  − 3 |  − 2.8 |  − 3.4 |  − 3.2 |  − 3.3 |  − 3.3 |
6 | 5, 7, 4′-trihydroxyflavone |  − 9.8 |  − 7.8 |  − 10.3 |  − 10.3 |  − 9.2 |  − 7.5 |
7 | 3,3',4',5,5',7-hexahydroxyflavone |  − 2.9 |  − 3.1 |  − 3.3 |  − 3 |  − 3.3 |  − 3.2 |
8 | Ajoene |  − 9.2 |  − 6.4 |  − 9.8 |  − 9.8 |  − 9.3 |  − 7.7 |
9 | Allitridin |  − 4.2 |  − 3.1 |  − 3.3 |  − 3.7 |  − 3.4 |  − 3.2 |
10 | Allyl disulfide |  − 3.5 |  − 2.8 |  − 2.9 |  − 4 |  − 4.3 |  − 3.3 |
11 | Allyl monosulfide |  − 3.1 |  − 2.8 |  − 3.1 |  − 3.3 |  − 3.2 |  − 3.1 |
12 | Aloeemodin |  − 8.5 |  − 6.6 |  − 7.4 |  − 9.9 |  − 6.6 |  − 6.2 |
13 | Anacardic acid |  − 3.4 |  − 2.4 |  − 3.9 |  − 7.4 |  − 3.8 |  − 4.5 |
14 | Apigenin |  − 8.7 |  − 6.5 |  − 7.6 |  − 10.3 |  − 7.6 |  − 7.4 |
15 | Archin |  − 8.6 |  − 5.8 |  − 10.6 |  − 8.2 |  − 7.6 |  − 6.3 |
16 | Aristololactam A IIIa |  − 6.7 |  − 6.4 |  − 6.9 |  − 6.9 |  − 7.4 |  − 6.7 |
17 | Arundine |  − 3.3 |  − 2.8 |  − 3.2 |  − 3.9 |  − 4.1 |  − 3.1 |
18 | Atractylenolide i |  − 8.3 |  − 5.8 |  − 7 |  − 6.9 |  − 7.4 |  − 7.1 |
19 | Atropin |  − 7.2 |  − 5.1 |  − 6.3 |  − 6.7 |  − 7.4 |  − 6.4 |
20 | Azadirachtin A |  − 5.6 |  − 5.6 |  − 7 |  − 7.2 |  − 7.5 |  − 7 |
21 | Baicalein |  − 8.5 |  − 8.2 |  − 10 |  − 9.8 |  − 9.7 |  − 6.8 |
22 | Berberine |  − 5.9 |  − 6 |  − 6.9 |  − 6.9 |  − 6.7 |  − 7 |
23 | Beta-elemene |  − 5.7 |  − 5.2 |  − 6.2 |  − 5.1 |  − 5.5 |  − 6.2 |
24 | Betulic acid |  − 7.3 |  − 6.2 |  − 8 |  − 7.5 |  − 7.9 |  − 6.8 |
25 | Caffeine |  − 5.6 |  − 4.7 |  − 5.3 |  − 6.5 |  − 4.9 |  − 5.3 |
26 | Calycosin |  − 6.9 |  − 6.4 |  − 7.5 |  − 9.9 |  − 7.8 |  − 7.4 |
27 | Cambogin |  − 6.5 |  − 7.3 |  − 7.8 |  − 7.2 |  − 7.7 |  − 8.4 |
28 | Cantharidin |  − 5.7 |  − 5.1 |  − 6.1 |  − 7.7 |  − 7 |  − 6 |
29 | Capsaicin |  − 5.7 |  − 6.2 |  − 5.6 |  − 5.4 |  − 6.1 |  − 5.2 |
30 | Casticin |  − 7.6 |  − 7.2 |  − 7 |  − 9 |  − 7.7 |  − 7.9 |
31 | Catechin |  − 7.5 |  − 6 |  − 6.8 |  − 6.9 |  − 7 |  − 6.2 |
32 | Celastrol |  − 7.4 |  − 7.1 |  − 7.8 |  − 8.2 |  − 8.7 |  − 9.5 |
33 | Chelidonine |  − 7.9 |  − 7.5 |  − 11.1 |  − 8.3 |  − 8.3 |  − 8.2 |
34 | Chrysazin |  − 6.7 |  − 6.7 |  − 6.8 |  − 7.3 |  − 7 |  − 7.1 |
35 | Citric acid |  − 4.3 |  − 4.8 |  − 4.7 |  − 5.4 |  − 5.7 |  − 4.2 |
36 | Colchine |  − 5.9 |  − 5.7 |  − 6.5 |  − 7.6 |  − 6.4 |  − 7.1 |
37 | Coumestrol |  − 9.2 |  − 7 |  − 10.4 |  − 10.4 |  − 7.1 |  − 7.5 |
38 | Cryptotanshinone |  − 7.2 |  − 6.9 |  − 7.3 |  − 7.7 |  − 7 |  − 7.7 |
39 | Cucurbitacin b |  − 7.5 |  − 5.8 |  − 7.1 |  − 6.8 |  − 8.1 |  − 8.7 |
40 | Cucurbitacin e |  − 6 |  − 6.2 |  − 7.8 |  − 7.4 |  − 7.1 |  − 6.9 |
41 | Curcumine |  − 5.5 |  − 4.8 |  − 6.7 |  − 5.8 |  − 5.4 |  − 5.2 |
42 | Delta(9)-tetrahydrocannabinol |  − 7.5 |  − 6.2 |  − 7.1 |  − 7.2 |  − 8.9 |  − 6.8 |
43 | Deoxyelephantopin |  − 7.1 |  − 6.2 |  − 7.5 |  − 7.5 |  − 7.1 |  − 7.7 |
44 | Deoxyuridine |  − 5.9 |  − 5.4 |  − 5.8 |  − 7.5 |  − 6.9 |  − 5.9 |
45 | Diallyldisulfide |  − 3.5 |  − 2.7 |  − 3.2 |  − 3.3 |  − 4.3 |  − 3.3 |
46 | Dihydrotanshinone i |  − 9.3 |  − 7 |  − 11.2 |  − 11.2 |  − 8.2 |  − 8 |
47 | Dithioerythritol |  − 3.1 |  − 2.7 |  − 3.6 |  − 3 |  − 2.7 |  − 3 |
48 | Ellipticine |  − 9.7 |  − 6.5 |  − 7.6 |  − 8.2 |  − 7.5 |  − 7.9 |
49 | (-)-epigallocatechin-3-gallate |  − 7.1 |  − 7.2 |  − 8.2 |  − 8 |  − 8.9 |  − 9.4 |
50 | Ethyl aldehyde |  − 2.5 |  − 2.2 |  − 2.5 |  − 2.3 |  − 2.5 |  − 2.2 |
51 | Eupatilin |  − 8.8 |  − 6.1 |  − 9 |  − 7.1 |  − 7.1 |  − 7.7 |
52 | Ferrum |  − 1.2 |  − 1.1 |  − 1.3 |  − 1.3 |  − 1.3 |  − 1.1 |
53 | Flavopiridol |  − 6.4 |  − 6.3 |  − 6.6 |  − 6.9 |  − 7 |  − 7.4 |
54 | Galangin |  − 8.4 |  − 6.1 |  − 7.3 |  − 9.6 |  − 9.5 |  − 7.6 |
55 | Genistein |  − 8.6 |  − 6.2 |  − 9.4 |  − 6.6 |  − 7.2 |  − 7.8 |
56 | [4]-gingerol |  − 4.2 |  − 3.4 |  − 4.6 |  − 5.4 |  − 5.5 |  − 3.7 |
57 | [6]-gingerol |  − 3.9 |  − 4.4 |  − 4.5 |  − 4.2 |  − 4.8 |  − 4.2 |
58 | Glutathion |  − 4.4 |  − 4.4 |  − 4.8 |  − 4.1 |  − 5.6 |  − 4.1 |
59 | Glycerin |  − 3.5 |  − 3.6 |  − 3.6 |  − 3.5 |  − 3.5 |  − 3.7 |
60 | Gossypin |  − 6.9 |  − 6.5 |  − 7.8 |  − 9.6 |  − 6.9 |  − 8.1 |
61 | Hanfangchin a |  − 6.9 |  − 7 |  − 8.5 |  − 8.5 |  − 9 |  − 9.5 |
62 | Hesperidin |  − 9.2 |  − 7.5 |  − 9.2 |  − 8.4 |  − 8.6 |  − 9.5 |
63 | Honokiol |  − 5.7 |  − 5.5 |  − 9.4 |  − 6.7 |  − 8.7 |  − 6.1 |
64 | Indirubin |  − 8.7 |  − 7.1 |  − 7.6 |  − 10.3 |  − 7.3 |  − 7.7 |
65 | Isopsoralen |  − 7 |  − 5.6 |  − 6.4 |  − 7.9 |  − 5.9 |  − 6.3 |
66 | Isorhamnetin |  − 6.8 |  − 6.3 |  − 7.6 |  − 7.4 |  − 7.2 |  − 7 |
67 | Kaemferol |  − 8.6 |  − 6 |  − 7.2 |  − 7.6 |  − 9.1 |  − 7.6 |
68 | Kaempferol-7-o-glucoside |  − 6.9 |  − 6.1 |  − 9.2 |  − 9.3 |  − 9.5 |  − 7.8 |
69 | L20 |  − 10 |  − 7.6 |  − 9.1 |  − 11.7 |  − 6.8 |  − 6.9 |
70 | L-alpha-amino-delta-hydroxyvaleric acid |  − 3.6 |  − 3.2 |  − 4.4 |  − 3.8 |  − 3.4 |  − 3.8 |
71 | Licochalcone B |  − 6.5 |  − 5.7 |  − 9.4 |  − 7.2 |  − 6.4 |  − 6.8 |
72 | Lovastatin |  − 6.1 |  − 6.1 |  − 6.7 |  − 7.1 |  − 7.1 |  − 7.2 |
73 | Lupan-3-one |  − 6.8 |  − 6.7 |  − 8 |  − 8.3 |  − 8.5 |  − 8.3 |
74 | Lupeol |  − 7.5 |  − 6.3 |  − 7.2 |  − 7.9 |  − 7.5 |  − 7.7 |
75 | Luteolin |  − 6.9 |  − 6.3 |  − 10.5 |  − 10.5 |  − 9.3 |  − 7.8 |
76 | Lycopene |  − 5.2 |  − 5.7 |  − 5.4 |  − 6.2 |  − 6.6 |  − 6.6 |
77 | 1,4-naphthoquinone |  − 7.2 |  − 5.2 |  − 5.7 |  − 6.5 |  − 6 |  − 6.3 |
78 | Nicotine |  − 5 |  − 4.4 |  − 5.2 |  − 5.2 |  − 5.8 |  − 4.4 |
79 | Oridonin |  − 7.2 |  − 6.7 |  − 7.4 |  − 7.5 |  − 7.3 |  − 7.9 |
80 | Oroxylin a |  − 8.5 |  − 6 |  − 9.6 |  − 6.8 |  − 6.7 |  − 7.7 |
81 | Periplocin |  − 7.8 |  − 6.7 |  − 7.6 |  − 7.3 |  − 8.1 |  − 8.3 |
82 | Progesterone |  − 6.2 |  − 6.6 |  − 7.2 |  − 7 |  − 8.2 |  − 7.1 |
83 | Protopine |  − 7.7 |  − 6.6 |  − 7.7 |  − 7.8 |  − 7.8 |  − 8 |
84 | Pseudolaric acid B |  − 6.3 |  − 6.3 |  − 7.3 |  − 7.1 |  − 7.4 |  − 7.5 |
85 | Puerarin |  − 7 |  − 6.3 |  − 7.6 |  − 7.4 |  − 7.6 |  − 8.5 |
86 | Quercetin |  − 8.2 |  − 6.6 |  − 9.9 |  − 9.3 |  − 7.8 |  − 7.4 |
87 | Resveratrol |  − 5.7 |  − 5.5 |  − 8.9 |  − 6.4 |  − 6 |  − 6.1 |
88 | Secalonic acid d |  − 7.7 |  − 7.4 |  − 7.5 |  − 8.3 |  − 8.3 |  − 8.9 |
89 | Silybin b |  − 7.3 |  − 7 |  − 7.5 |  − 8.3 |  − 6.9 |  − 7.5 |
90 | Silydianin |  − 6.9 |  − 6.6 |  − 7.5 |  − 7.7 |  − 7.6 |  − 7.2 |
91 | Silymarin |  − 7.2 |  − 7.2 |  − 7.8 |  − 7.5 |  − 7.8 |  − 8.6 |
92 | S-methylmercapto-l-cysteine |  − 2.9 |  − 3.3 |  − 2.9 |  − 3.7 |  − 3.4 |  − 3.5 |
93 | Sulforathane |  − 3.8 |  − 2.9 |  − 2.9 |  − 3.3 |  − 3.2 |  − 3.2 |
94 | Tanshinone i |  − 10.1 |  − 7.1 |  − 8.5 |  − 11.2 |  − 7.8 |  − 8.2 |
95 | Taxol |  − 7.3 |  − 6.3 |  − 7.7 |  − 8.9 |  − 8.3 |  − 8.9 |
96 | Trans-resveratrol |  − 5.3 |  − 5.4 |  − 6.1 |  − 8.3 |  − 7.2 |  − 6.5 |
97 | Triptolide |  − 6.6 |  − 6.1 |  − 7.2 |  − 7.5 |  − 7.7 |  − 7.7 |
98 | Uccinic acid |  − 3.8 |  − 2.8 |  − 4 |  − 3.7 |  − 4.9 |  − 4.2 |
99 | Ursolic acid |  − 7.4 |  − 6.5 |  − 7.8 |  − 7.4 |  − 7.7 |  − 9 |
100 | Vanilloid |  − 4.4 |  − 5.3 |  − 6.2 |  − 6.3 |  − 5.4 |  − 5.9 |
101 | Vinblastine |  − 5.4 |  − 5.6 |  − 7 |  − 6.3 |  − 7.5 |  − 7.5 |
102 | Withaferin a |  − 8.1 |  − 6.7 |  − 7.4 |  − 8.2 |  − 8.1 |  − 8.4 |
103 | Wogonin |  − 8.6 |  − 6 |  − 9.9 |  − 8.8 |  − 9.4 |  − 7.3 |
104 | Xanthotoxin |  − 7.3 |  − 5.5 |  − 8.3 |  − 5.7 |  − 5.7 |  − 6 |
105 | Zerumbone |  − 6.5 |  − 5.4 |  − 6.4 |  − 6.1 |  − 6.2 |  − 5.9 |