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  • Chem Sci Trans., 2014, 3(1),  pp 67-72  

    DOI:10.7598/cst2014.604

    Research Article

    Natural Bond Orbital (NBO) Analysis and Binding Affinity towards Protein Kinase 2: DFT and Docking Studies of Coumarin Derivatives

  • 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
  • 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

    Keywords

    Coumarin, DFT, Docking, Natural bond orbital

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