Kinetics of dissolution and computational modeling of calcium oxalate monohydrate crystals in the presence of aqueous coffee bioactive extract compounds

Urolithiasis, predominantly caused by calcium oxalate crystallization and dissolution, remains a major clinical challenge. This study explored the effect of coffee extract bioactive metabolites on synthetic COM crystals dissolution through combined experimental and computational approaches. LC-LTQ-MS/MS and NMR profiling identified chlorogenic acids, quinic acid derivatives, and caffeine as the principal constituents. Constant-composition dissolution method assays showed a concentration-dependent inhibition of COM dissolution, consistent with a film surface-controlled mechanism. Langmuir adsorption analysis revealed strong surface affinity (K_L = 2.274 × 10⁴ dm³ mol^-¹, ΔG_ads = - 36.23 kJ mol^-¹). Density functional theory (DFT) calculations highlighted caffeine as a key inhibitor, forming stable hydrogen bonding and van der Waals interactions with COM (E_a for adsorption = - 0.273 eV). FTIR, SEM, EDX, and XRD analyses confirmed physical adsorption without altering crystal structure. These findings suggest that coffee metabolites act as natural modulators of COM behavior, offering promising insights into urolithiasis prevention.