Structure–activity relationships of benzimidazole derivatives as antiparasitic agents: Dual activity-difference (DAD) maps

Authors

Jaime Perez-Villanueva, Universidad Nacional Autónoma de México
Radleigh Santos, Torrey Pines Institute for Molecular StudiesFollow
Alicia Hernandez-Campos, Universidad Nacional Autónoma de México
Marc Giulianotti, Torrey Pines Institute for Molecular Studies
Rafael Castillo, Universidad Nacional Autónoma de México
Jose L. Medina-Franco, Torrey Pines Institute for Molecular Studies

Document Type

Article

Publication Date

11-8-2010

Publication Title

MedChemComm

ISSN

2040-2503

Volume

2

First Page

44

Last Page

49

Abstract

Parasitic infections still remain a major health threat in developing countries. Herein we report a systematic characterization of the structure–activity relationships (SAR) of a comprehensive set of benzimidazole derivatives tested against Trichomonas vaginalis and Giardia intestinalis. The analysis was based on pairwise comparisons of the activity similarity and molecular similarity using different molecular representations. Overall, results encourage simultaneous lead optimization efforts for benzimidazole derivatives active against both protozoan. In order to explore the activity profile of the benzimidazoles against the two parasites, we developed the dual activity-difference (DAD) map. DAD map is a complementary approach to systematically characterize the SAR of compound data sets.

Comments

© The Royal Society of Chemistry 2011

NSUWorks Citation

Perez-Villanueva, Jaime; Santos, Radleigh; Hernandez-Campos, Alicia; Giulianotti, Marc; Castillo, Rafael; and Medina-Franco, Jose L., "Structure–activity relationships of benzimidazole derivatives as antiparasitic agents: Dual activity-difference (DAD) maps" (2010). Mathematics Faculty Articles. 221.
https://nsuworks.nova.edu/math_facarticles/221

DOI

10.1039/C0MD00159G