Table 1. Docking Scores and Hydrogen Bond Interactions of Hit Compounds.
| compounds | XP docking score (kcal/mol) | no. of H-bonds | H-bond interaction residues |
|---|---|---|---|
| native ligand (autoinducer -OdDHL) | –7.5 | 4 | Tyr56, Asp73, Ser129, Trp60 |
| TP-1 (triphenyl mimic of autoinducer) | –12.8 | 4 | Tyr56, Asp73, Ser129, Trp60 |
| CACPD2011a-0001928786 | –13.0 | 3 | Tyr56, Ser129, Asp73 |
| CACPD2011a-0001927437 | –12.2 | 3 | Tyr56, Ser129, Asp73 |
| CACPD2011a-0000896051 | –11.7 | 0 | |
| CACPD2011a-0001779781 | –11.7 | 2 | Tyr56, Ser129 |
| CACPD2011a-0001734913 | –11.6 | 0 | |
| CACPD2011a-0002367758 | –11.4 | 3 | Tyr56, Ser129, Trp60 |
| CACPD2011a-0002145356 | –11.3 | 1 | Tyr56 |
| CACPD2011a-0001893654 | –11.2 | 0 | |
| CACPD2011a-0002017222 | –11.1 | 2 | Tyr56, Ser129 |
| CACPD2011a-0002215130 | –11.1 | 3 | Tyr56, Asp73, Thr115 |
| CACPD2011a-0002142621 | –11.0 | 1 | Ser129 |
| CACPD2011a-0000661063 | –11.0 | 3 | Tyr56, Asp73, Leu110 |