ArticleThe journal of physical chemistry. B2025
Probing Passive Permeation of Tetracycline: Are Simulations Ready for beyond-Rule-of-Five Drug Permeability Calculation?
Article in The journal of physical chemistry. B, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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
1 citing paper in PubMed.
- Speciation of Tetracycline and Its ZnACS omega · 2026Article
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Passive permeation across lipid membranes is a key determinant of drug bioavailability and efficacy. Accurate computational estimation of drug permeability is essential for rational drug design, yet remains challenging, particularly for ionizable and beyond-Rule-of-Five (bRo5) compounds. In this study, we employ advanced molecular simulations and the inhomogeneous solubility-diffusion model to calculate the effective permeability and elucidate the membrane permeation mechanism of the antibiotic tetracycline (TC), the six hydrogen-bond donors of which violates one of Lipinski's Rule-of-Five. By integrating the pH-partitioning and Boltzmann-weighted average potential schemes and accounting for both its neutral (TC
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