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. 2025 Aug 20;15(36):29377–29388. doi: 10.1039/d5ra03958d

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
a

Piperine is the known efflux pump inhibitor used as positive control for the study.