Computational Approach for the Design of Flavone based CDK2/CyclinA Inhibitors: A Simulation Study Employing Pharmacophore based 3D QSAR

Pai, Aravinda and Jayashree, BS (2019) Computational Approach for the Design of Flavone based CDK2/CyclinA Inhibitors: A Simulation Study Employing Pharmacophore based 3D QSAR. Research Journal of Pharmacy and Technology, 12 (5). pp. 2299-2303. ISSN 0974-3618

[img] PDF
00006735.pdf - Published Version
Restricted to Registered users only

Download (177kB) | Request a copy

Abstract

The present work aimed at designing selective and potent inhibitors of CDK2/CyclinA as anticancer agents. A five point pharmacophore (AAADR) model was developed for the reported molecules from literature, the pharmacophore model was used to build predictive 3D QSAR equation. The selected 3D QSAR models revealed the importance of hydrogen bond acceptors, hydrogen bond donors and aromatic rings for selectively towards the target enzyme. The developed models were statistically robust (CDK2/Cyclin A, Q2- 0.6380, R2 value of 0.9857, SD-0.1667, F-320.9 and Pearson coefficient value of 0.7916). The built model could be useful for the design and development of novel and selective inhibitors of CDK2/Cyclin A.

Item Type: Article
Uncontrolled Keywords: Flavopiridol; CDK; QSAR; Pharmacophore; GLIDE; docking.
Subjects: Pharmacy > MCOPS Manipal > Pharmaceutical Chemistry
Depositing User: KMC Library
Date Deposited: 01 Jul 2019 04:40
Last Modified: 01 Jul 2019 04:40
URI: http://eprints.manipal.edu/id/eprint/153977

Actions (login required)

View Item View Item