Evaluation of hydrophobic/hydrophilic balance of bile acids by comparative molecular field analysis (CoMFA).
A comparative molecular field analysis (CoMFA) model, employing standard steric and electrostatic fields, is able to predict the hydrophobic/hydrophilic balance, expressed as reverse-phase HPLC capacity factor, for a series of both naturally occurring and semi-synthetic bile acids. The very high values of cross-validated R(2) (Q(2)) demonstrate that the CoMFA method can give useful information on the hydrophobic balance of newly synthesized bile acids.
Costantino
G
G
Dipartimento di Chimica e Tecnologia del Farmaco, Università degli Studi di Perugia, Perugia, Italy.
Wolf
C
C
Natalini
B
B
Pellicciari
R
R
D001647:Bile Acids and Salts / Q000737:chemistry*; D002851:Chromatography, High Pressure Liquid; D006801:Humans; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D055672:Static Electricity; D013237:Stereoisomerism; D013329:Structure-Activity Relationship
D001647:Bile Acids and Salts