QSAR treatment of drugs transfer into human breast milk.
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.
Katritzky
Alan R
AR
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA. katritzky@chem.ufl.edu
Dobchev
Dimitar A
DA
Hür
Evrim
E
Fara
Dan C
DC
Karelson
Mati
M
D006801:Humans; D008895:Milk, Human / Q000378:metabolism*; D010599:Pharmacokinetics; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory; D055672:Static Electricity; D013816:Thermodynamics