Permeability Data of Organosulfur Garlic Compounds Estimated by Immobilized Artificial Membrane Chromatography: Correlation Across Several Biological Barriers.
Level 5 - mechanism / opinion, no new human data
In vitro chromatography and in silico modeling study without human or animal subjects
PubMed 34616711 · doi:10.3389/fchem.2021.690707
What was done
The authors measured chromatographic capacity factors (log k' (IAM)) for 28 garlic-derived organosulfur compounds (OSCs) using immobilized artificial membrane high-performance liquid chromatography (IAM-HPLC). They developed quantitative structure-retention relationship (QSRR) models to determine the molecular descriptors influencing retention. They subsequently evaluated the correlation between IAM retention parameters and predicted absorption, distribution, metabolism, and excretion (ADME) profiles—specifically human gastrointestinal absorption (HIA), blood-brain barrier (BBB) permeation, and skin permeability—modeled via SwissADME and PreADMET web tools using chemometric approaches.
What was found
The abstract reports no specific numerical values, correlation coefficients, or statistical metrics. Qualitatively, IAM retention was primarily governed by hydrophobic factors, with contributions from molecular flexibility and electronic descriptors (relative negative charge and Mulliken electronegativity). The predicted ADME properties (HIA, BBB, and skin permeability) were reported to be strongly dependent on the experimental hydrophobic factors derived from log k' (IAM).
Why it matters
Demonstrating that IAM-HPLC retention correlates with computational barrier-permeability models provides an efficient, animal-free screening tool to estimate the pharmacokinetic properties of garlic-derived organosulfur compounds before in vivo testing.
Limits
The study is restricted to in vitro chromatographic measurements and computational (in silico) predictions, with no direct in vivo human or animal pharmacokinetic validation. Specific quantitative metrics (such as R², Q², or error estimates) are omitted from the abstract. The sample size is limited to 28 organosulfur compounds.
Cited by
- context Applying crushed garlic to the foot allows allicin to penetrate the skin barrier and enter systemic circulation such that it can be tasted on the tongue.