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. 2025 Aug 20;30(16):3434. doi: 10.3390/molecules30163434
AA hydrogen bond acceptor dimer
AB hydrogen bond acceptor–hydrogen bond donor pair
API active pharmaceutical ingredient
B3D 1,3-butanediol
BB hydrogen bond donor dimer
BCS Biopharmaceutics Classification System
BP86 Becke–Perdew 1986 functional; GGA-type DFT functional
COSMO-RS Conductor-like Screening Model for Realistic Solvation
COX cyclooxygenase
ChCl choline chloride
DEG diethylene glycol
DES deep eutectic solvent
DFT Density Functional Theory
ETG ethylene glycol
FlA flufenamic acid
GLY glycerol
GRAS Generally Recognized As Safe
HBA hydrogen bond acceptor
HBD hydrogen bond donor
LOD limit of detection
LOQ limit of quantification
Men menthol
NSAID non-steroidal anti-inflammatory drug
P2D 1,2-propanediol
PTFE polytetrafluoroethylene
RI-DFT resolution of the identity density functional theory; approximation accelerating Coulomb integral evaluation in DFT
RMSD root-mean-square deviation; measure of structural similarity between aligned molecular conformations
SA solute–hydrogen bond acceptor pair
SB solute–hydrogen bond donor pair
SLSQP Sequential Least Squares Programming Method
SS solute–solute dimer
TEG triethylene glycol
TRG tetraethylene glycol
TRP transient receptor potential
def2-TZVP split-valence triple-zeta basis set with polarization functions; part of the def2 family developed by Weigend and Ahlrichs