Semi-empirical calculations on paullones, a promising class of cyclin-dependent kinase inhibitors.
Indian J Biochem Biophys
;
2008 Dec; 45(6): 416-20
Article
in English
| 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.
Full text:
Available
Index:
IMSEAR (South-East Asia)
Main subject:
Structure-Activity Relationship
/
Benzazepines
/
Binding Sites
/
Models, Molecular
/
Adenosine Triphosphate
/
CDC2 Protein Kinase
/
Cyclin-Dependent Kinase 2
/
Indoles
/
Antineoplastic Agents
Language:
English
Journal:
Indian J Biochem Biophys
Year:
2008
Type:
Article
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