Theoretical Modelling of Potential Chk1 Inhibitors

• Type: Article in International Scientific Journal
• Date: 2015

Authors

Pedro M M Araujo (Author) Other; Luis Pinto da Silva (Author) Other; Joaquim C G E Esteves da Silva (Author) FCUP

Journal

Title: Letters in Drug Design and Discovery

Vol. 12

Pages: 60-65

ISSN: 1570-1808

Publisher: Bentham Science

Indexing

ISI Web of Knowledge - 0 Citations

Scopus - 0 Citations

Scientific classification

FOS: Medical and Health sciences > Basic medicine

Other information

Authenticus ID: P-00A-04M

DOI: 10.2174/1570180811666140725190051

Abstract (EN): In this contribution, we attempted to design novel inhibitors of the serine/threonine-protein kinase Chk1. After studying the interaction of Chk1 ATP binding site with known inhibitor C39, we created seven modified C39-based molecules in order to achieve higher binding potentials. Of those, modified molecules 2, 4, 6 and 7 (MD2, MD4, MD6 and MD7) were selected to be assembled in three new molecules, originating MD8, MD9 and MD10. When compared to C39, MD8 and MD9 showed significant improvements in the binding energy while MD10 had a smaller gain. MD9 achieved the best improvement (21%) and MD8 the second best (19%) while MD10 only reached a 6% improvement.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 6