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QSAR treatment of drugs transfer into human breast milk.

Abstract：

:A satisfactory model is developed using CODESSA PRO for the correlation and prediction of milk to plasma concentration ratios (M/P ratio) for diverse pharmaceuticals. A set of experimentally derived M/P ratio values were collected from the literature for 115 widely used pharmaceuticals. The experimental logarithmic M/P ratios were tested with more than 850 theoretical molecular descriptors including constitutional, topological, geometrical, quantum chemical, thermodynamic, and electrostatic types. Based on the data set, for 100 commonly used drugs, a seven-parameter QSAR model was derived that shows a satisfactory (R(2)=0.791) correlation between predicted and observed values of log(M/P) ratio.

journal_name

Bioorg Med Chem

journal_title

Bioorganic & medicinal chemistry

authors

Katritzky AR,Dobchev DA,Hür E,Fara DC,Karelson M

doi

10.1016/j.bmc.2004.12.015

subject

Has Abstract

pub_date

2005-03-01 00:00:00

pages

1623-32

issue

5

eissn

0968-0896

issn

1464-3391

pii

S0968-0896(04)00998-8

journal_volume

13

pub_type

杂志文章

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