Computational Study of the Structure, the Flexibility, and the Electronic Circular Dichroism of Staurosporine – a Powerful Protein Kinase Inhibitor

Tatyana Karabencheva-Christova; Warispreet Singh; Christo Christov

doi:10.5560/zna.2014-0021

Computational Study of the Structure, the Flexibility, and the Electronic Circular Dichroism of Staurosporine – a Powerful Protein Kinase Inhibitor

Tatyana Karabencheva-Christova, Warispreet Singh, Christo Christov

Applied Sciences Department

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Abstract

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.

Original language	English
Pages (from-to)	331-338
Journal	Zeitschrift fur Naturforschung A (Journal of Physical Sciences)
Volume	69
Issue number	7
Early online date	2 Jun 2014
DOIs	https://doi.org/10.5560/zna.2014-0021
Publication status	Published - 1 Jul 2014

Keywords

Staurosporine
computational chemistry
electronic circular
dichroism
molecular dynamics
Anaplastic Lymphoma Kinase

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10.5560/zna.2014-0021

[18657109 - Zeitschrift für Naturforschung A] Computational Study of the Structure, the Flexibility, and the Electronic Circular Dichroism of Staurosporine – a Powerful Protein Kinase InhibitorFinal published version, 461 KB

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Computational Study of the Structure, the Flexibility, and the Electronic Circular Dichroism of Staurosporine – a Powerful Protein Kinase Inhibitor. / Karabencheva-Christova, Tatyana; Singh, Warispreet; Christov, Christo.
In: Zeitschrift fur Naturforschung A (Journal of Physical Sciences), Vol. 69, No. 7, 01.07.2014, p. 331-338.

Research output: Contribution to journal › Article › peer-review

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KW - computational chemistry

KW - electronic circular

KW - dichroism

KW - molecular dynamics

KW - Anaplastic Lymphoma Kinase

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DO - 10.5560/zna.2014-0021

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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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