Prediction of plasma protein binding of cephalosporins from polar molecular surface areas.
- Author:
Xu-chun FU
1
;
Fang KE
;
Shu-yu ZHAN
Author Information
- Publication Type:Journal Article
- MeSH: Algorithms; Binding Sites; Blood Proteins; metabolism; Cephalosporins; chemistry; metabolism; Humans; Hydrogen Bonding; Molecular Weight; Monte Carlo Method; Protein Binding; Regression Analysis
- From: Journal of Zhejiang University. Medical sciences 2007;36(4):386-390
- CountryChina
- Language:Chinese
-
Abstract:
OBJECTIVETo predict the plasma protein binding rate of cephalosporins from their molecular structural parameters.
METHODSThe minimum energy conformations of cephalosporins were obtained from the optimization of the standard molecular geometry with the semiempirical self-consistent field molecular orbital calculation AM1 method; Mont Carlo method was used to calculate the polar molecular surface areas; the stepwise multiple regression analysis was used to obtain the correlation equations.
RESULTSThe plasma protein binding rate of cephalosporins (fb) was well correlated with their molecular weights (MW) and surface areas of hydrogen-bonding donors (SH). The regression equation was: fb=0.5057+2.861x10(-3) MW-0.1572SH+4.714x10(-3) SH2(n=22, r=0.9042).
CONCLUSIONPlasma protein binding of cephalosporins is closely related with their lipophilicity and hydrogen- bonding potential. The plasma protein binding rate of cephalosporins can be predicted from their molecular weights and surface areas of hydrogen-bonding donors.
