Method for determining characterization parameters of action of typical compound on biological membrane

Abstract

The invention belongs to the technical field of environmental pollution detection and relates to a method for determining characterization parameters of action of a typical compound on a biological membrane on the basis of molecular simulation for substituting for the n-caprylic alcohol / water distribution coefficient. The method includes steps of (1) acquiring a structure of the typical compound; (2) determining interaction binding energy (E<binding>) of the typical compound and the phosphatide bimolecular film; (3) acquiring n-caprylic alcohol / water distribution coefficient logK<ow> of micromolecules of the typical compound, and verifying linear interaction between the E<binding> and the logK<ow>. The method for determining characterization parameters of the action of the typical compound on the biological membrane is wide in application range, accurately predicts interaction between the compound and the phosphatide bimolecular film by adopting a software simulation method, and consequently substitutes for interaction of the compound of the n-caprylic alcohol / water distribution coefficient between water and the biological membrane, and provides scientific basis for toxicity prediction and ecological risk assessment of environmental pollutants.

Description

technical field [0001] The invention belongs to the technical field of environmental pollution detection, and relates to a method for determining the action parameters of compounds on biological membranes based on molecular simulation instead of n-octanol / water partition coefficient. Background technique [0002] The most basic unit of organisms is the cell, which is isolated from the external environment by a layer of biofilm. Compounds must pass through biomembranes before binding to intracellular target proteins, so the toxicity of compounds to organisms first depends on their interaction with biomembranes. n-octanol / water partition coefficient (logK ow ) is a classic method to characterize the effect of compounds on biomembranes, which plays a very important role in the toxicity of compounds and their ecological risk assessment; [0003] Currently obtained n-octanol / water partition coefficient (logK ow ) is determined by the shake flask method, but due to problems suc...

AI Technical Summary

Problems solved by technology

[0003] Currently obtained n-octanol / water partition coefficient (logK ow ) is determined by the shake flask method, but due to problems such as the equilibrium time required for laboratory determination, n-octanol / water partition coefficient (logK ow ) determination by shake flask method is a time-consuming process, so for a large number of compounds existing in the current environment and new compounds to be synthesized, it is obviously impossible to determine one by one, and it is also a lagging process

[0004] Therefore, people have proposed methods to calculate the n-octanol / water partition coefficient (such as using Chemoffice software, fragmentation method calculation, etc.), but many of these methods are based on thermodynamics or chemical properties of compounds, and only consider the chemical properties of compounds

[0005] At the same time, with the deepening of research in recent years, researchers also pointed out that the n-octanol / water distribution system still has shortcomings in characterizing the effect of compounds on biofilms, especially n-octanol is a liquid solvent, and its fluidity is much greater than that of biological membranes. At the same time, n-octanol can only simulate the hydrophobic core of the phospholipid bilayer, and it cannot accurately simulate the interaction between compounds and biological membranes[1,2]

[0006] In summary, the n-octanol / water partition coefficient (logKow) has certain deficiencies in the measurement, calculation and characterization, and it is not the best method to characterize the effect of compounds on biomembranes

Images