ArticleJournal of computer-aided molecular design2011
Modeling the pharmacodynamics of passive membrane permeability.
Article in Journal of computer-aided molecular design, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
What it found
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The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
8 citing papers in PubMed.
- How Does the Study MD of pH-Dependent Exposure of Nanoparticles Affect Cellular Uptake of Anticancer Drugs?International journal of molecular sciences · 2023Article
- Molecular dynamics simulations and experimental studies reveal differential permeability of withaferin-A and withanone across the model cell membrane.Scientific reports · 2021Article
- Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules.Journal of chemical information and modeling · 2019Article
- Prediction of Membrane Permeation of Drug Molecules by Combining an Implicit Membrane Model with Machine Learning.Journal of chemical information and modeling · 2019Article
- Selective effect of cell membrane on synaptic neurotransmission.Scientific reports · 2016Article
- Drug permeability prediction using PMF method.Journal of molecular modeling · 2013Article
- Back to the future: can physical models of passive membrane permeability help reduce drug candidate attrition and move us beyond QSPR?Chemical biology & drug design · 2013Review
- Testing physical models of passive membrane permeation.Journal of chemical information and modeling · 2012Article
Corrections and comments
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Authors and funding
2 authors.
Funding
Abstract
Small molecule permeability through cellular membranes is critical to a better understanding of pharmacodynamics and the drug discovery endeavor. Such permeability may be estimated as a function of the free energy change of barrier crossing by invoking the barrier domain model, which posits that permeation is limited by passage through a single "barrier domain" and assumes diffusivity differences among compounds of similar structure are negligible. Inspired by the work of Rezai and co-workers (JACS 128:14073-14080, 2006), we estimate this free energy change as the difference in implicit solvation free energies in chloroform and water, but extend their model to include solute conformational affects. Using a set of eleven structurally diverse FDA approved compounds and a set of thirteen congeneric molecules, we show that the solvation free energies are dominated by the global minima, which allows solute conformational distributions to be effectively neglected. For the set of tested compounds, the best correlation with experiment is obtained when the implicit chloroform global minimum is used to evaluate the solvation free energy difference.
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Registered trials
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