QSAR treatment of drugs transfer into human breast milk

Alan R Katritzky; Dimitar A Dobchev; Evrim Hür; Dan C Fara; Mati Karelson

doi:10.1016/j.bmc.2004.12.015

QSAR treatment of drugs transfer into human breast milk

Bioorg Med Chem. 2005 Mar 1;13(5):1623-32. doi: 10.1016/j.bmc.2004.12.015.

Authors

Alan R Katritzky¹, Dimitar A Dobchev, Evrim Hür, Dan C Fara, Mati Karelson

Affiliation

¹ Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA. katritzky@chem.ufl.edu

PMID: 15698780
DOI: 10.1016/j.bmc.2004.12.015

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.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Humans
Milk, Human / metabolism*
Pharmacokinetics*
Quantitative Structure-Activity Relationship
Quantum Theory
Static Electricity
Thermodynamics