Novel naphthalene-based inhibitors of Trypanosoma brucei RNA editing ligase 1.

ABSTRACT:

Background

Neglected tropical diseases, including diseases caused by trypanosomatid parasites such as Trypanosoma brucei, cost tens of millions of disability-adjusted life-years annually. As the current treatments for African trypanosomiasis and other similar infections are limited, new therapeutics are urgently needed. RNA Editing Ligase 1 (REL1), a protein unique to trypanosomes and other kinetoplastids, was identified recently as a potential drug target.

Methodology/principal findings

Motivated by the urgent need for novel trypanocidal therapeutics, we use an ensemble-based virtual-screening approach to discover new naphthalene-based TbREL1 inhibitors. The predicted binding modes of the active compounds are evaluated within the context of the flexible receptor model and c

SUBMITTER: Durrant JD 

PROVIDER: S-EPMC2927429 | biostudies-literature | 2010 Aug

REPOSITORIES: biostudies-literature