[Estimation of protein binding by means of the HMO-LCAO-method (author's transl)].
Calculating the protein binding of six drug series the value sigma/sigma net charge/Mol turned out to be characteristic if the effects of substitutents were considered. Single- and multiple-substituted compounds were calculated in separate groups. For aliphatic-substituted compounds a classification resulted from the length of the substituted chain and from characteristic atoms. Substitution in 3- or 4-position made no significant differences. As an additional value sigma SAP/Mol may be applied to aromatic-substituted compounds.
D000779:Anesthetics, Local / Q000378:metabolism; D001555:Benzene Derivatives / Q000378:metabolism; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D008433:Mathematics; D008970:Molecular Weight; D010636:Phenols / Q000378:metabolism; D011485:Protein Binding; D011789:Quantum Theory; D013329:Structure-Activity Relationship; D013449:Sulfonamides / Q000378:metabolism
D000779:Anesthetics, Local; D001555:Benzene Derivatives; D010636:Phenols; D013449:Sulfonamides
Schätzung der Proteinbindung über die HMO-LCAO-Methode