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

TL;DR

This study shows how compounds in coffee can slow the dissolution of calcium oxalate crystals, which could help prevent kidney stones.

Contribution

The study identifies coffee bioactives as natural inhibitors of calcium oxalate dissolution through combined experimental and computational methods.

Findings

Coffee metabolites inhibit calcium oxalate monohydrate dissolution via a film surface–controlled mechanism.

Caffeine was identified as a key inhibitor through stable hydrogen bonding and van der Waals interactions.

Physical adsorption of coffee compounds was confirmed without altering crystal structure.

Abstract

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 (KL = 2.274 × 104 dm³ mol−¹, ΔGads = − 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 (Ea 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.

The online version contains supplementary material available at 10.1038/s41598-026-40198-y.

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