Table 1.
Docking results of the active components of Lactuca sativa L. with 4DJH receptor.
| Compound | Docking score (kcal/mol) | Number of H-bonds | Estimated inhibition constant, Ki (μM) | Amino acid residues forming H-bond with their length in Å | Hydrophobic interactions |
|---|---|---|---|---|---|
| Alanine | −3.24 | 3 | 4220 | Asp138 (A) H-donor (2.57) Asp138 (A) H-donor (2.69) Asp138 (A) H-donor (2.88) |
— |
| Alpha-lactucerol | −9.66 | 2 | 0.083 | Thr111 (A) H-donor (3.21, 2.84) | Gln115, Val118, Trp124, Asp138, Ile316 |
| Alpha-linolenic acid | −6.50 | 1 | 17.32 | Thr111 (A) H-acceptor (2.68) | Val230, Phe231, Ile290, Ile294 |
| Alpha-tocopherol | −10.84 | 1 | 0.011 | Lys227 (A) H-donor (2.63) | Gln115, Val118, Trp124, Asp138, Tyr139, Lys227, Val230, Ile290, His291, Ile294, Ile316 |
| Arginine | −5.20 | 6 | 154.21 | Met142 (A) H-donor (3.81) Asp138 (A) H-donor (2.85, 2.66, 2.72) Lys227 (A) H-donor (3.02) His291 (A) H-donor (2.77) |
Ile290, Ile294 |
| Ascorbic acid | −4.61 | 4 | 416.13 | Asp138 (A) H-donor (2.86) Asp138 (A) H-donor (2.74) Ile316 (A) H-donor (2.77) Ile316 (A) H-donor (3.01) |
— |
| Aspartic acid | −2.33 | 4 | 19480 | Asp138 (A) H-donor (2.72) Asp138 (A) H-donor (2.68) Asp138 (A) H-donor (2.83) Asp138 (A) H-donor (2.96) |
— |
| Betaine | −2.77 | 1 | 9260 | Ile316 (A) H-donor (2.87) | — |
| Caffeic acid | −5.33 | 4 | 123.69 | His291 (A) H-donor (2.79) Asp138 (A) H-donor (2.81) Asp138 (A) H-donor (2.88) Asp138 (A) H-donor (3.39) |
Val230, Ile290, Ile294 |
| Campesterol | −11.24 | 1 | 0.005 | Lys227 (A) H-donor (2.58) | Gln115, Asp138, Tyr139, Trp287, Ile290, Ile294, Ile316, Tyr320 |
| Choline | −3.29 | 1 | 3900 | Ile316 (A) H-donor (2.78) | |
| Delta-tocopherol | −11.29 | 2 | 0.005 | Lys227 (A) H-donor (2.88) Phe231 (A) H-donor (3.91) |
Tyr139, lys227, Val230, Trp287, Ile290, Ile294, Tyr312, Ile316 |
| Gamma-tocopherol | −11.72 | 1 | 0.002 | Lys227 (A) H-donor (3.24) | Val108, Asp138, Val230, Ile290, His291, Ile294, Ile316, Tyr320 |
| Glutamic acid | −3.27 | 4 | 4040 | Asp138 (A) H-donor (2.63, 2.70, 2.90) His291 (A) H-donor (2.83) |
Ile290, Ile294 |
| Niacin | −3.76 | 1 | 1740 | His291 (A) H-donor (2.72) | Ile294 |
| Pantothenic acid | −3.99 | 4 | 1200 | Asp138 (A) H-donor (2.77, 2.89, 2.77) Ile316 (A) H-donor (2.77) |
Val108, Trp287, Ile290, Ile294, Tyr320 |
| Pyridoxine | −5.02 | 4 | 210.20 | Asp138 (A) H-donor (2.75, 2.62) Ile316 (A) H-donor (2.84) Thr111 (A) H-donor (3.96) |
Val108 |
| Riboflavin | −7.93 | 3 | 1.54 | Tyr312 (A) H-donor (2.77, 3.01) Gln115 (A) H-acceptor (3.13) |
Trp287, Ile316, Tyr320 |
| Thiamine | −7.38 | 2 | 3.90 | Tyr320 (A) H-donor (2.87) Asp138 (A) H-donor (2.79) |
Val108, Thr111, Asp138, Ile290 |
| Gabapentin | −5.68 | 3 | 68.98 | Asp138 (A) H-donor (3.01, 2.54, 2.70) | Val230, Ile290, Ile294 |
| Cocrystal ligand (JDC) | −10.18 | 1 | 0.017 | Asp138 (A) H-donor (2.71) | Val108, Gln115, Trp124, Asp138, Trp287, Ile290, Ile294, Ile316 |