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Indian Journal of Biochemistry and Biophysics (IJBB) >
IJBB Vol.45 [2008] >
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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