A molecular modeling study on binding of drugs to calmodulin.
J Comput Aided Mol Des
; 3(2): 101-9, 1989 Jun.
Article
em En
| MEDLINE
| ID: mdl-2570824
ABSTRACT
Computer-graphical methods have been used to study the interaction between a series of drugs and calmodulin. Based on the X-ray crystallographic coordinates of the alpha-C atoms of calmodulin, a molecular model of the helical sequences was built. The model has been used to derive two possible binding sites for phenothiazines and one binding site for penfluridol. The principal binding forces occur through contacts between acidic amino acids of calmodulin and the protonated side-chain nitrogen of the drugs as well as between a basic amino acid and the electronegative substituents of the aromatic rings. Calculated interaction energies show a good correlation with experimental inhibition data.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Antipsicóticos
/
Gráficos por Computador
/
Calmodulina
/
Modelos Moleculares
Tipo de estudo:
Prognostic_studies
Limite:
Animals
Idioma:
En
Revista:
J Comput Aided Mol Des
Assunto da revista:
BIOLOGIA MOLECULAR
/
ENGENHARIA BIOMEDICA
Ano de publicação:
1989
Tipo de documento:
Article