Comparative theoretical study of the binding of potential cancer-treatment drugs to Checkpoint kinase 1

• Type: Article in International Scientific Journal
• Date: 2014

Authors

araujo, pmm (Author) Other; pinto da silva, l (Author) Other; esteves da silva, jcg (Author) FCUP

Journal

Title: Chemical Physics Letters

Vol. 591

Pages: 273-276

ISSN: 0009-2614

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 3 Citations

Scopus - 3 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-008-JTK

DOI: 10.1016/j.cplett.2013.11.049

Abstract (EN): This Letter focuses the binding between Checkpoint kinase 1 and two molecules with known inhibition potential, C39 and C40. In order to find the most relevant residues the structures were submitted to an optimization process. As expected C39 presented the highest inhibitory power towards Chk1, being this inhibition mode highly dependent on the interactions with Lys38 and Glu91. Glu55 and Asp148 exhibit unfavorable interactions to C39. Glu91 was the most important residues in the binding of C40 to Chk1, while interaction with Lys38, Glu55 and Gly90 resulted in repulsion.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 4