title: Semi-empirical calculations on paullones, a promising class of cyclin-dependent kinase inhibitors.
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.
authors.affiliation: Department of Chemistry, C.S.S.S. (PG) College, Machhra, Meerut, 250003, Uttar Pradesh, India. poojasapra.sharma@gmail.com
authors.forename: Pooja Sapra
authors.initials: PS
authors.lastname: Sharma
authors.forename: Reena
authors.initials: R
authors.lastname: Tyagi
authors.forename: Rajan
authors.initials: R
authors.lastname: Sharma
mesh_terms: 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
chemical_list: D000970:Antineoplastic Agents; D001552:Benzazepines; D007211:Indoles; D000255:Adenosine Triphosphate; D016203:CDC2 Protein Kinase; D051357:Cyclin-Dependent Kinase 2