Prediction model of area under the curve (AUC) based on physicochemical property for quinolones antibacterial

Abstract

The invention aims at constructing a model which can quickly predict I-period area under the curve (AUC) of drugs in human body through physicochemical properties of quinolones compounds and has good predicting capability. Construction is carried out primarily by using a method of stepwise multiple linear regression combined with curve fitting. In the final AUC model, significant independent variables comprises mole volumes MV of these compounds, alkaline degree of dissociation of 7- substituent group on nuclear parent (pka2) and quadratic of the pka2 ((pka2) <2> ). According to the prediction model provided by the invention, the predicting capability of the constructed model reaches over 80%, so the constructed model has excellent predicting effect. Through early predictions of the AUC of quinolones new drugs, the drugs without pharmacokinetic property can be reduced for clinical test, thereby decreasing time and money wastes, and accelerating research and development of such drugs.

Description

technical field [0001] The invention relates to a method for predicting human pharmacokinetic parameters, more specifically, constructing a model for quickly predicting the drug-time curve (AUC) in the human body through the pharmacological and chemical properties of quinolone antibacterials. Background technique [0002] Structural modification of fluoroquinolones to obtain new fluoroquinolones with stronger activity, wider antibacterial spectrum, and less toxicity has always been one of the important topics in the field of antibacterial drug research, but is limited by the high development costs and comparatively high development costs of such drugs. The long development cycle is limited; and many fluoroquinolone lead substances with good antibacterial activity in vitro have been eliminated due to poor pharmacokinetic parameters or too many adverse reactions. AUC is an important index to characterize the degree of absorption of such drugs in the body, and is a pharmacokine...

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Problems solved by technology

[0003] In order to solve the problems existing in the prior art, the present invention provides a drug-time curve prediction model based on physical and chemical properties of fluoroquinolone antibacterial drugs, which solves the inaccurate prediction of the time curve of fluoroquinolone antibacterial drugs in the prior art, and the prediction method is cumbersome The problem

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