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Computational Study of the Structure, the Flexibility, and the Electronic Circular Dichroism of Staurosporine – a Powerful Protein Kinase Inhibitor
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Tatyana G. Karabencheva-Christova
Published/Copyright:
June 2, 2014
Staurosporine (STU) is a microbial alkaloid which is an universal kinase inhibitor. In order to understand its mechanism of action it is important to explore its structure-properties relationships. In this paper we provide the results of a computational study of the structure, the chiroptical properties, the conformational flexibility of STU as well as the correlation between the electronic circular dichroism (ECD) spectra and the structure of its complex with anaplastic lymphoma kinase.
Keywords: Staurosporine; Computational Chemistry; Electronic Circular; Dichroism; Molecular Dynamics; Anaplastic Lymphoma Kinase
Received: 2014-1-6
Revised: 2014-2-28
Published Online: 2014-6-2
Published in Print: 2014-7-1
© 1946 – 2014: Verlag der Zeitschrift für Naturforschung
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- Quantum-Chemical Investigations on the Structural Variability of Anion–π Interactions
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- Theoretical Analysis of the Unusual Vicinal Effects on Electronic Circular Dichroism Spectra of Cobalt(III) Complexes with ED3A-Type and Related Ligands
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Keywords for this article
Staurosporine;
Computational Chemistry;
Electronic Circular;
Dichroism;
Molecular Dynamics;
Anaplastic Lymphoma Kinase
Articles in the same Issue
- Dedicated Editorial Communication: Jörg Fleischhauer 75
- Towards Correlated Sampling for the Fixed-Node Diffusion Quantum Monte Carlo Method
- Maxwell’s Demon Observing Creation of a Molecular Vibration
- Electronic and Magnetic Properties of the Graphene/Eu/Ni(111) Hybrid System
- The Conformation of Pentanoates in the Solid and in the Gas Phase
- The Role of Heme Chirality in the Circular Dichroism of Heme Proteins
- Convenient Small-Scale Preparation of p-Carborane by Pyrolysis of o-Carborane
- Computational Study of the Structure, the Flexibility, and the Electronic Circular Dichroism of Staurosporine – a Powerful Protein Kinase Inhibitor
- Quantum-Chemical Investigations on the Structural Variability of Anion–π Interactions
- Quantum-Chemical Ab Initio Calculations on Ala-(C5H5Al) and Galabenzene (C5H5Ga)
- A Short Review on the Magnetic Effects Occurring at Organic Ferromagnetic Interfaces Formed between Benzene-Like Molecules and Graphene with Ferromagnetic Surfaces
- Theoretical Analysis of the Unusual Vicinal Effects on Electronic Circular Dichroism Spectra of Cobalt(III) Complexes with ED3A-Type and Related Ligands
- Bonding Situation in Dimeric Group 15 Complexes [(NHC)2(E2)] (E = N–Bi)
