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. 2021 Dec 29;7(1):1100–1112. doi: 10.1021/acsomega.1c05679

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© 2021 The Authors. Published by American Chemical Society

Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).

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Free-energy surface profiles, translocation kinetics, and physicochemical properties of a 24 solute library. Free-energy surface (FES) profiles can be classified into three groups based on energy barriers ΔG₁, ΔG₂, and ΔG₃. (A) Group 1: ethanol, propanol, caffeine, glycerol, doxorubicin, ethosuximide, and temozolomide. (B) Group 2: nicotine, atenolol, diazepam, nadolol, lacosamide, abilify, risperdal, rhodamine-123, dilantin, ketoprofen, and naproxen. (C) Group 3: ibuprofen, effexor, ritalin, sertraline, duloxetine, and bupropion. (D–F) Average free-energy surface profiles for each group. (G–K) Dependence of hydrophobicity (log P_oct), molecular weight, attempt frequency for bilayer entry, residence time in the bilayer, and the fraction of successful translocation events for each group. Bars represent mean ± standard error (SE). Statistical significance was tested with an ANOVA test with a posthoc Tukey test. Symbol meaning, *P ≤ 0.05, **P ≤ 0.01, ***P ≤ 0.001, and ****P ≤ 0.0001.