ArticlePharmaceutical research2010
Cell-based multiscale computational modeling of small molecule absorption and retention in the lungs.
Article in Pharmaceutical research, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed, 25 citations in OpenAlex.
- Predicting Regional Respiratory Tissue and Systemic Concentrations of Orally Inhaled Drugs through a Novel PBPK Model.Drug metabolism and disposition: the biological fate of chemicals · 2022Article
- A compartment-quasi-3D multiscale approach for drug absorption, transport, and retention in the human lungs.International journal for numerical methods in biomedical engineering · 2018Article
- Measurements of Deposition, Lung Surface Area and Lung Fluid for Simulation of Inhaled Compounds.Frontiers in pharmacology · 2016Review
- Spatio-temporal simulation of first pass drug perfusion in the liver.PLoS computational biology · 2014Article
- Computational approaches to analyse and predict small molecule transport and distribution at cellular and subcellular levels.Biopharmaceutics & drug disposition · 2014Review
- Visualizing chemical structure-subcellular localization relationships using fluorescent small molecules as probes of cellular transport.Journal of cheminformatics · 2013Article
- Characterization of rhodamine-123 as a tracer dye for use in in vitro drug transport assays.PloS one · 2012Article
- A cell-based computational modeling approach for developing site-directed molecular probes.PLoS computational biology · 2012Article
- The subcellular distribution of small molecules: from pharmacokinetics to synthetic biology.Molecular pharmaceutics · 2011Review
- Effect of phospholipidosis on the cellular pharmacokinetics of chloroquine.The Journal of pharmacology and experimental therapeutics · 2011Article
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
Abstract
purposeFor optimizing the local, pulmonary targeting of inhaled medications, it is important to analyze the relationship between the physicochemical properties of small molecules and their absorption, retention and distribution in the various cell types of the airways and alveoli.
methodsA computational, multiscale, cell-based model was constructed to facilitate analysis of pulmonary drug transport and distribution. The relationship between the physicochemical properties and pharmacokinetic profile of monobasic molecules was explored. Experimental absorption data of compounds with diverse structures were used to validate this model. Simulations were performed to evaluate the effect of active transport and organelle sequestration on the absorption kinetics of compounds.
resultsRelating the physicochemical properties to the pharmacokinetic profiles of small molecules reveals how the absorption half-life and distribution of compounds are expected to vary in different cell types and anatomical regions of the lung. Based on logP, pK(a) and molecular radius, the absorption rate constants (K(a)) calculated with the model were consistent with experimental measurements of pulmonary drug absorption.
conclusionsThe cell-based mechanistic model developed herein is an important step towards the rational design of local, lung-targeted medications, facilitating the design and interpretation of experiments aimed at optimizing drug transport properties in lung.
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Registered trials
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