Table 1. Docking scores and MM/GBSA values of the top-scoring four phytochemicals common to NorA, NorB, NorC and SdrM virtually screened from IMPPAT 2.0. MM/GBSA values are reported for a representative pose of the four protein targets in complex with the ligands after XP docking.
| SI No. | Compounds | NorA | NorB | NorC | SdrM | ||||
|---|---|---|---|---|---|---|---|---|---|
| Docking score | MMGBSA | Docking score | MMGBSA | Docking score | MMGBSA | Docking score | MMGBSA | ||
| 1 | Pentagalloylglucose | −15.323 | −89.98 | −16.383 | −100.62 | −13.727 | −86.99 | −16.298 | −80.03 |
| 2 | Delphinidin 3,5,3′-triglucoside | −15.157 | −70.35 | −15.480 | −68.09 | −14.367 | −59.46 | −13.365 | −65.80 |
| 3 | Caffeylmalonylcyanin | −13.293 | −78.04 | −13.549 | −76.31 | −14.164 | −73.50 | −14.601 | −72.15 |
| 4 | Piperinea | −5.460 | −48.97 | −5.185 | −43.05 | −5.661 | −42.62 | −5.699 | −38.66 |
Piperine is the known efflux pump inhibitor used as positive control for the study.