Table 2.
Binding affinity and difference in ∆∆G values between the predicted binding affinity of each Cassiae semen ligand to S1 and S2. Cells for ∆∆G values are colored using a red-white-blue scheme, with blue indicating most positive values and red most negative. Bolded ligand names are ligands of especial interest, discussed in the text.
| Ligand ID | Ligand Name | Molecular Weight (g/mol) | Binding Affinity | ∆∆G | |
|---|---|---|---|---|---|
| (kcal/mol) | (kcal/mol) | ||||
| S1 | S2 | (S2−S1) | |||
| c01 | succinic acid | 118.09 | −4.7 | −4.2 | 0.5 |
| c02 | 2,5-dimethoxybenzoquinone | 168.15 | −4.9 | −5.6 | −0.7 |
| c03 | 5,7-dihydroxychromone | 178.15 | −7 | −7.1 | −0.1 |
| c04 | (2s,4s)-4-hydroxyarginine | 190.24 | −5.2 | −5.2 | 0 |
| c05 | aspidinol | 224.28 | −6.1 | −6.9 | −0.8 |
| c06 | 2-hydroxymethylanthraquinone | 238.24 | −7.8 | −9.3 | −1.5 |
| c07 | quinizarin | 240.22 | −9.2 | −8.8 | 0.4 |
| c08 | chrysophanol-9-anthrone | 240.26 | −9.2 | −9.8 | −0.6 |
| c09 | uridine | 244.20 | −7 | −7.1 | −0.1 |
| c10 | torachrysone | 246.26 | −7.5 | −7.7 | −0.2 |
| c11 | chrysophanol | 254.24 | −9.1 | −9.5 | −0.4 |
| c12 | rubrofusarin | 254.24 | −8.4 | −8.7 | −0.3 |
| c13 | chrysin | 254.25 | −9 | −9.2 | −0.2 |
| c14 | nor-rubrofusarin | 258.23 | −8.6 | −9.2 | −0.6 |
| c15 | emodin | 270.24 | −8.9 | −9.5 | −0.6 |
| c16 | aloe-emodin | 270.24 | −9 | −9.2 | −0.2 |
| c17 | isotoralactone | 272.26 | −7.2 | −8.2 | −1 |
| c18 | toralactone | 272.27 | −8.2 | −9 | −0.8 |
| c19 | rhein | 284.22 | −9.2 | −9.3 | −0.1 |
| c20 | physcion | 284.27 | −8.9 | −9.4 | −0.5 |
| c21 | questin | 284.27 | −8.8 | −8.4 | 0.4 |
| c22 | obtusifolin | 284.27 | −8.6 | −8.5 | 0.1 |
| c23 | kaempferol | 286.24 | −8.6 | −8.3 | 0.3 |
| c24 | torosachrysone | 288.30 | −8.5 | −8.2 | 0.3 |
| c25 | quercetin | 302.24 | −8.5 | −8.7 | −0.2 |
| c26 | cassialactone | 304.30 | −8.3 | −8.2 | 0.1 |
| c27 | aurantio-obtusin | 330.29 | −7.5 | −8.3 | −0.8 |
| c28 | obtusin | 344.32 | −8.1 | −8.3 | −0.2 |
| c29 | chrysoobtusin | 358.35 | −6.1 | −8.3 | −2.2 |
| c30 | cassiaside A | 404.40 | −8.5 | −9 | −0.5 |
| c31 | stigmasterol | 412.70 | −10.7 | −10.6 | 0.1 |
| c32 | beta-sitosterol | 414.72 | −7.3 | −10.3 | −3 |
| c33 | juglanin | 418.35 | −6.7 | −7.9 | −1.2 |
| c34 | obtusifoliol | 426.73 | −10.5 | −9.2 | 1.3 |
| c35 | friedelin | 426.73 | −10.3 | −11.7 | −1.4 |
| c36 | emodin-8-glucoside | 432.38 | −9.5 | −9.7 | −0.2 |
| c37 | rubrofusarin-6-glucoside | 434.40 | −8.9 | −9.5 | −0.6 |
| c38 | triacontan-1-ol | 438.83 | −6.3 | −6.2 | 0.1 |
| c39 | gluco-obtusifolin | 446.41 | −8.9 | −9.1 | −0.2 |
| c40 | betulinic acid | 456.71 | −8 | −9.3 | −1.3 |
| c41 | gluco-aurantio-obtusin | 492.43 | −9 | −9.4 | −0.4 |
| c42 | galactomannan | 504.44 | −6.4 | −7.5 | −1.1 |
| c43 | gluco-chrysoobtusin | 520.49 | −7.8 | −8.5 | −0.7 |
| c44 | cassiaside B 2017 | 566.51 | −9.5 | −10 | −0.5 |
| c45 | cassiaside C 2019 | 566.51 | −10.2 | −10.5 | −0.3 |
| c46 | rubrofusarin gentiobioside | 596.54 | −10.1 | −9.9 | 0.2 |
| c47 | physcion-β-d-gentiobioside | 608.55 | −8 | −9.5 | −1.5 |
| c48 | cassiaside B2 2006 | 920.80 | −9.2 | −8.9 | 0.3 |
| c49 | cassiaside B2 2014 | 920.80 | −9.9 | −8.5 | 1.4 |
| c50 | cassiaside C2 | 920.80 | −9.6 | −10 | −0.4 |