Semi-empirical calculations on paullones, a promising class of cyclin-dependent kinase inhibitors.
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.
Sharma
Pooja Sapra
PS
Department of Chemistry, C.S.S.S. (PG) College, Machhra, Meerut, 250003, Uttar Pradesh, India. poojasapra.sharma@gmail.com
Tyagi
Reena
R
Sharma
Rajan
R
D000255:Adenosine Triphosphate / Q000378:metabolism; D000970:Antineoplastic Agents / Q000737:chemistry*; D001552:Benzazepines / Q000737:chemistry*; D001665:Binding Sites; D016203:CDC2 Protein Kinase / Q000037:antagonists & inhibitors* / Q000378:metabolism; D051357:Cyclin-Dependent Kinase 2 / Q000037:antagonists & inhibitors* / Q000378:metabolism; D007211:Indoles / Q000737:chemistry*; D008958:Models, Molecular; D013329:Structure-Activity Relationship
D000970:Antineoplastic Agents; D001552:Benzazepines; D007211:Indoles; D000255:Adenosine Triphosphate; D016203:CDC2 Protein Kinase; D051357:Cyclin-Dependent Kinase 2