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

Research output: Contribution to journalArticlepeer-review

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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 languageEnglish
Pages (from-to)331-338
JournalZeitschrift fur Naturforschung A (Journal of Physical Sciences)
Volume69
Issue number7
Early online date2 Jun 2014
DOIs
Publication statusPublished - 1 Jul 2014

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