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

Eman T Khattab, Naema S Yehia, Mahmoud A S Sakr, Hesham R El-Seedi, Heba A El-Shekheby

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Article in Scientific reports, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

5 authors.

Eman T KhattabChemistry Department, Faculty of Science, Menoufia University, Shebin El- Kom, Egypt.

Naema S YehiaChemistry Department, Faculty of Science, Menoufia University, Shebin El- Kom, Egypt.

Mahmoud A S SakrChemistry Department, Center of Basic Science, Misr University for Science and Technology (MUST), Giza, P.O. 77, Egypt.

Hesham R El-SeediDepartment of Chemistry, Faculty of Science, Islamic University of Madinah, Madinah, 42351, Saudi Arabia.

Heba A El-ShekhebyChemistry Department, Faculty of Science, Menoufia University, Shebin El- Kom, Egypt. heba.chem@yahoo.com.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

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 (K

Indexed as

Calcium OxalateCoffeePlant ExtractsAdsorptionCaffeineChlorogenic AcidComputer SimulationCrystallizationHydrogen BondingKineticsSolubilityWaterCaffeineCalcium OxalateChlorogenic AcidCoffeePlant ExtractsWaterCalcium oxalate monohydrateCoffee extractDissolutionUrolithiasis

Identifiers

PMID41871889

DOI10.1038/s41598-026-40198-y

PMCPMC13009524

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.