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Structure Function Analysis of Leishmania Sirtuin: An Ensemble of In Silico and Biochemical Studies
Author(s) -
Kadam Rameshwar U.,
Tavares Joana,
M Kiran V.,
Cordeiro Anabela,
Ouaissi Ali,
Roy Nilanjan
Publication year - 2008
Publication title -
chemical biology and drug design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.59
H-Index - 77
eISSN - 1747-0285
pISSN - 1747-0277
DOI - 10.1111/j.1747-0285.2008.00652.x
Subject(s) - in silico , computational biology , sirtuin , virtual screening , leishmania , biology , acetylation , small molecule , chemical space , function (biology) , chemistry , biochemistry , drug discovery , microbiology and biotechnology , computer science , world wide web , parasite hosting , gene
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.