A molding and using method for a bulk drug gastrointestinal absorption prediction BSPK model

Abstract

The invention discloses a molding and using method for a bulk drug gastrointestinal absorption prediction BSPK model, which establishes a series of functions based on the bulk drug dissolution, settlement and absorption in multiple gastrointestinal compartments, and which takes into account many factors and variables as follows: drug logP, logD, pKa, solubility, dissolution rate, density, partical diameter, particle forms, particle diameter distribution, settlement rate, settlement particle diameter, settlement time, permeability and human gastrointestinal physiological conditions, etc. The method is applicable to acidic, alkalic, neutral and acidic-alkalic drug absorption prediction in different gastrointestinal parts. The invention, which is used in active compound gastrointestinal absorption prediction, not only raises the early stage drug screening accuracy, but also reduces the workload of preformulation researches. In this way, medicine clinical application process is accelerated with great scientific research value and application prospect.

Description

technical field [0001] The present invention relates to the fields of new drug design and pharmacokinetic research and development, in particular to the establishment of a pharmacokinetic model for predicting the dissolution and absorption behavior of active ingredients (crude drugs) in the gastrointestinal tract using a computer-aided differential solver modeling method. Background technique [0002] Pharmacokinetics is the study of fundamental or molecular-level interactions between drugs and the body, which lead to corresponding subsequent physiological responses. More than most drugs, their physiological effects are time- and concentration-dependent. Factors affecting the activity of drugs at the lesion site include drug absorption, distribution, metabolism, and excretion. In the process of drug research and development, some in vitro screening of potential compounds with activity is limited by the physicochemical and pharmacokinetic properties of the drug itself, but ...

AI Technical Summary

Problems solved by technology

[0005] The technical problem to be solved in the present invention is to overcome the following defects of the existing mathematical model of absorption: some macroscopic material balance methods are limited in application because they do not consider the process of drug dissolution; The influence of the thickness of the diffusion layer; some models ignore the absorption of drugs in the large intestine; some software is expensive, and its application is often limited due to data source problems in the early stage of drug screening and optimization; provide a method for the gastric The modeling method of the BSPK (full name: physiological structure-based pharmacokinetic model) model for intestinal absorption prediction. This model is based on the dissolution, sedimentation and absorption of drugs in multiple compartments of the gastrointestinal tract. A series of functions are established. Factors and variables such as logP, logD, pKa, solubility, dissolution rate, density, particle size, particle shape, particle size distribution, sedimentation rate, sedimentation particle size, sedimentation time, permeability, and human gastrointestinal physiological conditions are considered , suitable for the absorption prediction of acidic, basic, neutral and amphoteric drugs in different parts of the gastrointestinal tract

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