Computational study of conformational and chiroptical properties of (2R,3S,4R)-(+)-3,3′,4,4′,7-flavanpentol

Chirality ◽  
2005 ◽  
Vol 17 (9) ◽  
pp. 577-589 ◽  
Author(s):  
Chiara Cappelli ◽  
Simona Bronco ◽  
Susanna Monti
Keyword(s):  
Computational Study ◽  
Chiroptical Properties

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

2014 ◽  
Vol 69 (7) ◽  
pp. 331-338 ◽  
Author(s):  
Tatyana G. Karabencheva-Christova ◽  
Warispreet Singh ◽  
Christo Z. Christov
Keyword(s):  
Circular Dichroism ◽  
Protein Kinase ◽  
Kinase Inhibitor ◽  
Computational Study ◽  
Conformational Flexibility ◽  
Electronic Circular Dichroism ◽  
Chiroptical Properties ◽  
Anaplastic Lymphoma ◽  
Circular Dichroïsm ◽  
Structure Properties

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.

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