Molecular Dynamics Simulations on Interindividual Variability of Intestinal Fluids: Impact on Drug Solubilization

Albin Parrow; Per Larsson; Patrick Augustijns; Christel A. S. Bergstr?m

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Molecular Dynamics Simulations on Interindividual Variability of Intestinal Fluids: Impact on Drug Solubilization

机译：关于肠液中的细胞性变异性的分子动力学模拟：对药物溶解的影响

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Efficient delivery of oral drugs is dependent on their solubility in human intestinal fluid, a complex and dynamic fluid that contains colloidal structures composed of small molecules. These structures solubilize poorly water-soluble compounds, increasing their apparent solubility, and possibly their bioavailability. In this study, we conducted coarse-grained molecular dynamics simulations with data from duodenal fluid samples previously acquired from five healthy volunteers. In these simulations, we observed the self-assembly of mixed micelles of bile salts, phospholipids, and free fatty acids. The micelles were ellipsoids with a size range of 4–7 nm. Next, we investigated micelle affinities of three model drugs. The affinities in our simulation showed the same trend as literature values for the solubility enhancement of drugs in human intestinal fluids. This type of simulations is useful for studies of events and interactions taking place in the small intestinal fluid.

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来源
《Molecular pharmaceutics》 |2020年第10期|共8页
作者
Albin Parrow; Per Larsson; Patrick Augustijns; Christel A. S. Bergstr?m;
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作者单位

Department of Pharmacy Uppsala University Uppsala Biomedical Center;

Department of Pharmacy Uppsala University Uppsala Biomedical Center;

Department of Pharmaceutical and Pharmacological Sciences KU Leuven O&

N II Gasthuisberg;

Department of Pharmacy Uppsala University Uppsala Biomedical Center;

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原文格式 PDF
正文语种 eng
中图分类药学;
关键词
intestinal fluids; MD simulations; drug solubility; coarse-grained simulations; micelles;

机译：肠液;MD模拟;药物溶解度;粗粒模拟;胶束;

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Molecular Dynamics Simulations on Interindividual Variability of Intestinal Fluids: Impact on Drug Solubilization

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