Computational studies of new potential antimalarial compounds - Stereoelectronic complementarity with the receptor

• Tipo: Artigo em Revista Científica Internacional
• Data: 2003

Autores

Portela, C (Autor) Outra; Afonso, CMM (Autor) FFUP; Pinto, MMM (Autor) FFUP; Ramos, MJ (Autor) FCUP

Revista

Título: Journal of Computer-Aided Molecular Design

Vol. 17

Páginas: 583-595

ISSN: 0920-654X

Editora: Springer Nature

Indexação

ISI Web of Knowledge - 17 Citações

Scopus - 18 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Ciências da computação e da informação

Outras Informações

ID Authenticus: P-000-FBN

DOI: 10.1023/b:jcam.0000005754.24588.a0

Abstract (EN): One of the most important pharmacological mechanisms of antimalarial action is the inhibition of the aggregation of hematin into hemozoin. We present a group of new potential antimalarial molecules for which we have performed a DFT study of their stereoelectronic properties. Additionally, the same calculations were carried out for the two putative drug receptors involved in the referred activity, i.e., hematin mu-oxo dimer and hemozoin. A complementarity between the structural and electronic profiles of the planned molecules and the receptors can be observed. A docking study of the new compounds in relation to the two putative receptors is also presented, providing a correlation with the defined electrostatic complementarity.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 13