Our published preprints are the scientific foundation for the written reports we deliver to clients. Each study informs how we analyze coffee molecules, roasting chemistry, authenticity, bioactives, and mechanistic questions.
Cafestol and kahweol bind to FXR (−10.1 kcal/mol) — rivaling pharmaceutical agonists. Using AutoDock Vina molecular docking, we mapped how coffee’s cholesterol-raising diterpenes interact with nuclear receptors.
Used in: diterpene mechanism reports, brewing-method comparisons, scientific dossiers on cholesterol-related coffee compounds
Read Paper ↓6 coffee compounds predicted to interact with 10 protein targets across 4 disease pathways. Network pharmacology reveals coffee acts on multiple biological targets simultaneously — not as a single compound with one effect.
Used in: bioactive pathway reports, mechanistic dossiers, scientific support for product-positioning claims
Read Paper ↓A 75–125× kinetic bottleneck in the Maillard reaction explains roasting’s development phase. DFT quantum chemistry reveals what happens at the electron level during roasting.
Used in: roasting chemistry dossiers, flavor-development interpretation, technical differentiation reports
Read Paper ↓10 of 15 coffee bioactives are predicted to cross the blood-brain barrier. We applied pharmaceutical absorption/distribution/metabolism/excretion/toxicity screening to coffee compounds.
Used in: bioavailability dossiers, safety-oriented literature reports, mechanistic summaries on brain exposure
Read Paper ↓All preprints are open access. Download the PDFs below. Four corresponding book chapters are also available via The Book page.
Over 2.25 billion cups of coffee are consumed daily worldwide, yet the molecular basis by which unfiltered coffee raises cholesterol remains poorly understood at the atomic level. Here we present the first systematic molecular docking study of cafestol (C20H28O3) and kahweol against four key cholesterol metabolism proteins: LXR-β, HMG-CoA reductase, CYP7A1, and FXR. Both diterpenes showed strongest binding to FXR (cafestol: −10.06 kcal/mol; kahweol: −10.11 kcal/mol), exceeding typical drug-like thresholds and rivaling obeticholic acid, a clinically approved FXR agonist.
Coffee is one of the most widely consumed beverages worldwide, and epidemiological evidence consistently associates moderate consumption (3–5 cups/day) with reduced risk of type 2 diabetes, cardiovascular disease, and neurodegenerative disorders. Here, we apply an integrative network pharmacology approach to systematically map the target space of six major coffee bioactives—caffeine, cafestol, kahweol, 5-CQA, trigonelline, and caffeic acid—against 10 validated human protein targets. Network topology analysis identified NFE2L2 (Nrf2), PTGS2 (COX-2), and PPARγ as hub targets with the highest degree centrality.
The Maillard reaction is the dominant chemical transformation during coffee roasting, producing melanoidins that constitute up to 25% of brewed coffee dry weight. Here we present an integrated multi-scale computational framework connecting quantum-level reaction energetics to macroscopic roasting outcomes. DFT-computed activation energies reveal a persistent kinetic bottleneck—the 1,2-enolization step is 75–125× slower than the Amadori rearrangement. We introduce the Maillard Development Index (MDI), the first roast-quality metric grounded in quantum chemical rate constants.
No systematic in silico ADMET analysis exists for coffee’s complete bioactive panel across brewing methods. Here, we present the first comprehensive computational pharmacokinetic profiling of 15 major coffee bioactives using SwissADME and pkCSM predictive models. All 15 compounds satisfy Lipinski’s Rule of Five. Ten compounds are predicted to cross the blood–brain barrier. We construct an “effective bioavailability index” revealing that espresso delivers the highest neuroprotective SBI per unit volume, but filter coffee offers the most favourable risk–benefit profile.
These publications are the foundation for the scientific reports we deliver. Tell us the molecular or chemical question you want analyzed.
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