Semi-empirical calculations on paullones, a promising class of cyclin-dependent kinase inhibitors.
Indian J Biochem Biophys
;
2008 Dec; 45(6): 416-20
Artículo
en Inglés
| IMSEAR
| ID: sea-27555
ABSTRACT
Paullones, a group of ATP-competitive 7,12-dihydroindolo [3,2-d][1]benzazepin-6(5H)-ones are well-established cyclin-dependent kinase (CDK) inhibitors with promising anti-tumoral properties. In this study, AM1 (Austin model 1) calculations have been performed on paullones and their biological activities have been explained with respect to their HOMO and LUMO energies. 9-Substituted paullones with electrophilic character show high potencies. The interaction of 9th substitutent with Phe-80 of receptor plays a key role in binding and potency. The study will help medicinal chemists to design efficient CDK inhibitiors.
Texto completo:
Disponible
Índice:
IMSEAR (Asia Sudoriental)
Asunto principal:
Relación Estructura-Actividad
/
Benzazepinas
/
Sitios de Unión
/
Modelos Moleculares
/
Adenosina Trifosfato
/
Proteína Quinasa CDC2
/
Quinasa 2 Dependiente de la Ciclina
/
Indoles
/
Antineoplásicos
Idioma:
Inglés
Revista:
Indian J Biochem Biophys
Año:
2008
Tipo del documento:
Artículo
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