Data for interactions between α-alkylidene δ-lactones and CviR observed by molecular docking.
| Molecule | Binding affinity (kcal mol−1) | Hydrophilic interaction (H-bond)a | Hydrophobic interactions | logP |
|---|---|---|---|---|
| HHL (1) | −7.0 | Tyr80, Trp84, Tyr88, Asp97, Ser155 | — | 0.952 |
| Positive inhibition control (20) | −8.8 | Tyr80, Trp84, Tyr88, Asp97, Ser155 | Tyr88 | 1.474 |
| Negative inhibition control (21) | 0.0 | No interactions within the AIBD | No interactions within the AIBD | 4.787 |
| 10E | −6.2 | Trp84, Asp97, Ser155 | — | 1.665 |
| 10Z | −6.4 | Trp84, Asp97, Ser155 | — | 1.665 |
| 11E | −6.5 | Tyr80, Trp84, Tyr88, Asp97, Ser155 | — | 2.110 |
| 11Z | −6.3 | Tyr80, Trp84, Tyr88, Asp97, Ser155 | — | 2.110 |
| 12E | −7.0 | Tyr80, Trp84, Ser155 | — | 3.444 |
| 12Z | −7.4 | Tyr80, Trp84, Asp97 | — | 3.888 |
| 13E | −7.4 | Tyr80, Trp84, Asp97 | — | 4.333 |
| 13Z | −7.5 | Tyr80, Trp84, Asp97 | — | 4.333 |
| 14E | −6.5 | Tyr80, Asp97, Ser155, Trp111, Thr140 | — | 2.397 |
| 15E | −8.4 | Tyr80, Tyr88, Asp97, Ser155 | Trp111 | 2.882 |
| 16E | −8.3 | Tyr88, Asp97, Ser155, Trp111 | Tyr88 | 3.486 |
| 17E | −8.1 | Tyr88, Asp97, Ser155, Leu85b, Trp111 | Tyr88 | 3.651 |
| 18E | −8.5 | Trp84, Asp97, Asn77 | — | 2.526 |
| 19E | −8.0 | Trp84, Asp97, Asn77 | — | 2.505 |
a
Amino acid residues highlighted are non-coincidental to CviR : HHL (2) complex.
b
Non-conventional H-bond.