Theoretical Modelling of Potential Chk1 Inhibitors

• Tipo: Artigo em Revista Científica Internacional
• Data: 2015

Autores

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

Revista

Título: Letters in Drug Design and Discovery

Vol. 12

Páginas: 60-65

ISSN: 1570-1808

Editora: Bentham Science

Indexação

ISI Web of Knowledge - 0 Citações

Scopus - 0 Citações

Classificação Científica

FOS: Ciências médicas e da saúde > Medicina básica

Outras Informações

ID Authenticus: 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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 6