Record Details

Semi-empirical calculations on paullones, a promising class of cyclin-dependent kinase inhibitors

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title Semi-empirical calculations on paullones, a promising class of cyclin-dependent kinase inhibitors
 
Creator Sharma, Pooja Sapra
Tyagi, Reena
Sharma, Rajan
 
Subject Paullone
Cyclin-dependent kinase inhibitor
Austin model 1
Highest occupied molecular orbital
Lowest unoccupied molecular orbital
 
Description 416-420
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.
 
Date 2009-01-01T04:14:23Z
2009-01-01T04:14:23Z
2008-12
 
Type Article
 
Identifier 0301-1208
http://hdl.handle.net/123456789/2710
 
Language en_US
 
Publisher CSIR
 
Source IJBB Vol.45(6) [December 2008]