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

• Type: Article in International Scientific Journal
• Date: 2003

Authors

Portela, C (Author) Other; Afonso, CMM (Author) FFUP; Pinto, MMM (Author) FFUP; Ramos, MJ (Author) FCUP

Journal

Title: Journal of Computer-Aided Molecular Design

Vol. 17

Pages: 583-595

ISSN: 0920-654X

Publisher: Springer Nature

Indexing

ISI Web of Knowledge - 17 Citations

Scopus - 18 Citations

Scientific classification

FOS: Natural sciences > Computer and information sciences

Other information

Authenticus ID: 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 13