Combination of molecular modeling and quantitative structure-activity relationship analysis in the study of antimycobacterial activity of pyridine derivatives.
Int J Pharm
; 207(1-2): 1-6, 2000 Oct 10.
Article
en En
| MEDLINE
| ID: mdl-11036224
A set of 4-benzylsulfanyl derivatives of pyridine-2-carbonitriles and pyridine-2-carbothioamides, previously tested for their antimycobacterial activity, were analysed by quantitative structure-activity relationship (QSAR) techniques, using some physicochemical and quantum-chemical parameters. The resulting QSAR revealed that the activity increases with electron withdrawing substituents in the benzyl moiety of studied compounds. HOMO orbitals can play an important role in the description of the mechanism of interactions at the molecular level. Additionally, the results of multiple linear regression indicate the differences between Mycobacterium tuberculosis and M. avium. The hydrophobicity of studied compounds is important for activity against M. avium.
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Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Piridinas
/
Relación Estructura-Actividad Cuantitativa
/
Antiinfecciosos
Idioma:
En
Revista:
Int J Pharm
Año:
2000
Tipo del documento:
Article
País de afiliación:
República Checa
Pais de publicación:
Países Bajos