Method for predicting activity of angiotensin converting enzyme inhibitor

Abstract

A method for predicting activity of an angiotensin converting enzyme inhibitor comprises the steps of selecting quantum chemistry parameters of natural amino acids, obtaining 19 principal components by principal component analysis, enabling the principal components to serve as principal component amino acid quantization parameters for describing every amino acid, utilizing amino acid quantum chemistry parameter scores to perform representation on an amino acid sequence of the angiotensin converting enzyme inhibitor, enabling medicine activity of the angiotensin converting enzyme inhibitor to serve as to a dependent variable for establishing a model, utilizing a step-by-step linear regression method to perform variable selection, finding out amino acid quantum chemistry parameter components remarkably associated with the dependent variable, utilizing step-by-step linear regression to process all the quantum chemistry parameter components of the amino acids obtained in every step, sequentially utilizing a method of partial least squares to construct medicine activity models of the angiotensin converting enzyme inhibitor according to an importance sequence of all the quantum chemistry parameter components, and adopting a leave-one-out method to perform cross check and external validation on predicating capability of the evaluation models. The method for predicting the activity of the angiotensin converting enzyme inhibitor has the advantages of being simple to operate and uniform in form and enabling data to be obtained easily and the like.

Description

Technical field [0001] The present invention relates to the technical field of quantitative structure-property / activity of peptides, in particular to a method for predicting the activity of angiotensin converting enzyme inhibitors. Background technique [0002] Angiotensin-converting enzyme (ACE) inhibitor is a compound that inhibits the activity of angiotensin-converting enzyme. Rennin-angiotensin system (rennin-angiotensin system, RAS) plays a key role in regulating human blood pressure. The angiotensinogen produced by the liver is catalyzed by renin to be broken into the inactive decapeptide angiotensin I, and then catalyzed by angiotensin converting enzyme (ACE) into the octapeptide angiotensin II with strong vasoconstriction function. Therefore, ACE has become the target of the study of antihypertensive drugs. ACE inhibitors mimic the structural characteristics of the active site of the ACE substrate Angiotensin I, thereby achieving the purpose of competitively inhibiting ...

AI Technical Summary

Problems solved by technology

However, in the QSAR study of peptide drugs, on the one hand, due to the relative complexity and high flexibility of the structure of peptide substances, it is difficult to determine the parameters based on the entire peptide molecule; on the other hand, the functional properties of peptides involve Due to factors such as amino acid position, composition, and physical and chemical properties in the sequence, there is no mature methodological guidance for QSAR research on peptides, and various methods and technologies are still being tried and developed.

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