Theoretical study of the influence of spatial atomic arrangement in trypanocidal sesquiterpene lactones with high selectivity index

SÜLSEN V; FABIAN L.; FRANK F; CAZORLA S; FINKIELSZTEIN L; MARTINO V; MUSCHIETTI L; CATALAN C; MOGLIONI A

Minas Gerais, Brasil

Congreso; 5th Brazilian Symposium on Medicinal Chemistry; 2010

Niquimed-PN (Grupo de estudos em quimica medicinal de produtos naturais)

In the search for new effective agents for the treatment of Chagas disease we have previously reported the in vitro and in vivo trypanocidal activity of sesquiterpene lactones (STLs) isolated from Argentine medicinal plants. Herein, we present the advances of a preliminary study of geometry optimization of a set of 12 STLs, with the aim to establish their structure activity relationship (SAR) as trypanocidal agents. A theoretical study allowed us to establish a relationship between the trypanocidal observed activity and the atomic spatial arrangement of the evaluated STLs. The geometry and electrostatic potentials of these compounds have shown the high dependence of the activity closely related to steric parameters.