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IJBB Vol.45(6) [December 2008] >


Title: Semi-empirical calculations on paullones, a promising class of cyclin-dependent kinase inhibitors
Authors: Sharma, Pooja Sapra
Tyagi, Reena
Sharma, Rajan
Keywords: Paullone
Cyclin-dependent kinase inhibitor
Austin model 1
Highest occupied molecular orbital
Lowest unoccupied molecular orbital
Issue Date: Dec-2008
Publisher: CSIR
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.
Page(s): 416-420
ISSN: 0301-1208
Source:IJBB Vol.45(6) [December 2008]

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