Table 3. Binding energies and bonding interactions of docked compounds.
| # | Compound | Binding energy (kcal/mol) | Hydrogen bonding | Van der Waalsa, Hydrophobic & Electrostaticb interactions |
|---|---|---|---|---|
| Ref. | Trans-chalcone | -6.3 | - | Cys205, Ala137, Val203, Val190, Arg213. |
| Ref. | Biapenem | -6.0 | Cys205, His139 | His139b, Ala210, Leu116 |
| Ref. | Doxercalciferol | -6.8 | Cys205 | His139, Leu116, Leu111, Arg213, Val203, Ile215, Val190, Ile191, Val188, Met123. |
| 1 | Ellagic acid | -9.5 | Thr204, Ser138, Val203. | Arg213* |
| 2 | Quercetin dihexoside | -7.3 | Gln239, Ser240, Ser245, Gln243, Phe246. | Lys102. |
| 3 | Apigenin-6-C-glucosyl-8-C-arabinoside | -7.2 | Ser240, Phe246, Gln243, Lys102, Asn242. | Tyr241a, Lys102, Pro99. |
| 4 | Quercetin | -7.1 | Ile103, Tyr241. | Lys102. |
| 5 | Quercetin-3-glucoside | -7.0 | Ser245, Tyr241, Gly146. | Lys102, Gln149. |
| 6 | Epigallocatechin gallate | -6.9 | Tyr241, Gln243, Phe246, Gln239. | Lys102. |
| 7 | Myricetin-3-galactoside | -6.7 | Asn193, Asp192, Val190, Asn133, Gu199, Glu189, Lys181. | His187, His217, Arg194. |
| 8 | Chlorogenic acid | -6.6 | Cys205, Ser138, His187, Pro185. | Arg213a, Val203a, His139a, Ala137, Leu116. |
| 9 | Gallocatechin | -6.6 | Cys205, Arg213, His187, Val203, Ser138. | Ala137, Met123. |
| 10 | Epicatechin | -6.5 | His187, Arg213, Cys205. | Leu111a, Ile119a, Val188a, Met123, Val203, Ala137. |
| 11 | 5-Feruloylquinic acid | -6.4 | Cys205, Pro185, Thr184. | Ala137, Met123a, Val203a. |
| 12 | 3-p-Coumaroylquinic acid | -6.4 | Tyr241, Gln243, Ser245. | Lys102. |
| 13 | Dicaffeoylquinic acid 1 | -5.7 | Gln239. | Phe246. |
| 14 | Dicaffeoylquinic acid 3 | -5.6 | Glu156, Ser148, Gly146, Gly143, Met144, Ser147. | Thr206a, Glu156, Phe142. |
| 15 | Gallic acid | -5.6 | Arg194, Val190, Glu189. | His217. |
| 16 | Uronic acid | -5.6 | Phe246, Ser245, Gln243. | Lys102 |
| 17 | Pyrogallol | -5.0 | Asp192, Val190. | Arg194, His217. |
| 18 | Quinic acid | -5.0 | Lys181, Glu189, Glu179. | - |
| 19 | Pyroglutamic acid | -4.6 | Thr184, Pro185, Val188. | - |
| 20 | Lactic acid | -4.1 | Asn132, Asn193, Lys124. | - |
| 21 | Butyric acid | -3.7 | Ile103. | - |
*represents an unfavorable positive-positive interaction.