Indexing Metadata
Natural Bond Orbital (NBO) Analysis and
Binding Affinity towards Protein Kinase 2:
DFT and Docking Studies of Coumarin Derivatives |
| DUBLIN | CORE | METADATA ITEM | METADATA FOR THIS DOCUMENT |
| 1 | Title | Title of Document | Natural Bond Orbital (NBO) Analysis and
Binding Affinity towards Protein Kinase 2:
DFT and Docking Studies of Coumarin Derivatives |
| 2 | Creator | Author's name, affiliation, country | MOHD MUDASSIR HUSAIN, RAJEEV and ANJANI K TIWARI
Physics Section, Department of Applied Sciences & Humanities, Faculty of Engineering & Technology, Jamia Millia Islamia (a Central University), New Delhi- 110025, India
NGF College of Engineering & Technology, N.H.-2, Palwal (Haryana) -121102, India
Department of Radiopharmaceutical Sciences, INMAS (DRDO), Delhi-110054, India |
| 3 | Subject | Dicipline(s) | Chemical Science |
| 3 | Subject | Keywords | Coumarin, DFT, Docking, Natural bond orbital |
| 4 | Description | Abstract | The density functional theory (DFT) method has been carried out to investigate the natural bond orbital (NBO) analysis and to find the binding affinity towards protein kinase 2 of different coumarin derivatives. NBO analysis was observed in the range (∼1.9 e) which indicates the intramolecular charge transfer between the bonding and antibonding orbitals. Molecular docking study has been performed with CK2 enzyme to analysis their anticancer aspects due to interaction with CK2 enzyme. The binding affinity was calculated for different coumarins |
| 5 | Publishers | Organizing agency, location | WWW Publications, India |
| 6 | Contributor | Sponsor(s) | - |
| 7 | Date | Date (YYYY-MM-DD) | - |
| 8 | Type | Status & genre | Peer-reviewed Article |
| 8 | Type | Type | |
| 9 | Formate | File Formate | PDF |
| 10 | Identifier | Uniform Resource Identifier | Click Here |
| 10 | Identifier | Digital Object Identifier | |
| 11 | Source | Journal/conference title; vol., no. (Year) | Chemical Science Transactions, Volume 3 , Number (1), (2014) |
| 12 | Lanuguage | English=en | en |
| 13 | Relation | Supp.files | |
| 14 | Coverage | | - |
| 15 | Copyright | Copyright and permissions | |
Chemical Science Transactions | Chem Sci Trans | CST | Online Chemistry Journal | Open Access
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