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a method for efficient calculation of diffusion and reactions of lipophilic compounds in complex cell geometry扩散和反应的高效计算方法在复杂细胞几何亲脂性的化合物
A Method for Efficient Calculation of Diffusion and
Reactions of Lipophilic Compounds in Complex Cell
Geometry
1 2 ¨ 1 1 2
Kristian Dreij *, Qasim Ali Chaudhry , Bengt Jernstrom , Ralf Morgenstern , Michael Hanke
1 Institute of Environmental Medicine, Karolinska Institutet, Stockholm, Sweden, 2 School of Computer Science and Communication, Royal Institute of Technology,
Stockholm, Sweden
Abstract
A general description of effects of toxic compounds in mammalian cells is facing several problems. Firstly, most toxic
compounds are hydrophobic and partition phenomena strongly influence their behaviour. Secondly, cells display
considerable heterogeneity regarding the presence, activity and distribution of enzymes participating in the metabolism of
foreign compounds i.e. bioactivation/biotransformation. Thirdly, cellular architecture varies greatly. Taken together,
complexity at several levels has to be addressed to arrive at efficient in silico modelling based on physicochemical
properties, metabolic preferences and cell characteristics. In order to understand the cellular behaviour of toxic foreign
compounds we have developed a mathematical model that addresses these issues. In order to make the system numerically
treatable, methods motivated by homogenization techniques have been applied. These tools reduce the complexity of
mathematical models of cell dynamics considerably thus allowing to solve efficiently the partial differential equations in the
model numerically on a personal computer. Compared to a compartment model with well-stirred compartments, our model
affords a more re
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