Prediction of plasma protein binding of cephalosporins from polar molecular surface areas / 浙江大学学报·医学版
Journal of Zhejiang University. Medical sciences
;
(6): 386-390, 2007.
Article
Dans Chinois
| WPRIM
| ID: wpr-271516
ABSTRACT
<p><b>OBJECTIVE</b>To predict the plasma protein binding rate of cephalosporins from their molecular structural parameters.</p><p><b>METHODS</b>The 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.</p><p><b>RESULTS</b>The 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).</p><p><b>CONCLUSION</b>Plasma 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.</p>
Texte intégral:
Disponible
Indice:
WPRIM (Pacifique occidental)
Sujet Principal:
Liaison aux protéines
/
Sites de fixation
/
Algorithmes
/
Protéines du sang
/
Céphalosporines
/
Chimie
/
Méthode de Monte Carlo
/
Analyse de régression
/
Liaison hydrogène
/
Métabolisme
Type d'étude:
Etude diagnostique
/
Évaluation en économique de la santé
/
Étude pronostique
Limites du sujet:
Humains
langue:
Chinois
Texte intégral:
Journal of Zhejiang University. Medical sciences
Année:
2007
Type:
Article
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