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Structure function analysis of Leishmania sirtuin: an ensemble of in silico and biochemical studies.
Journal article   Peer reviewed

Structure function analysis of Leishmania sirtuin: an ensemble of in silico and biochemical studies.

Rameshwar U Kadam, Joana Tavares, V. M. Kiran, Anabela Cordeiro, Ali Ouaissi and Nilanjan Roy
Chemical Biology and Drug Design, Vol.71(5), pp.501-6
05/2008
PMID: 18373547

Abstract

Animals Antiprotozoal Agents Leishmania Quantitative Structure-Activity Relationship Sirtuins Binding Sites Catalytic Domain Cell Death Drug Evaluation, Preclinical Enzyme Inhibitors Humans
Novel anti-leishmanial target LmSir2 has few subtle but prudent structural differences in ligand binding and catalytic domain as compared to its human counterpart. In silico screening and validation followed by in vitro deacetylation and cell killing assays described herein give a proof of concept for development of strategies exploiting such minor differences for screening libraries of small molecules to identify selective inhibitors.
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