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Drugs by Numbers: Reaction‐Driven De Novo Design of Potent and Selective Anticancer Leads
Author(s) -
Spänkuch Birgit,
Keppner Sarah,
Lange Lisa,
Rodrigues Tiago,
Zettl Heiko,
Koch Christian P.,
Reutlinger Michael,
Hartenfeller Markus,
Schneider Petra,
Schneider Gisbert
Publication year - 2013
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201206897
Subject(s) - hela , kinase , drug discovery , chemistry , anticancer drug , drug , pharmacology , computational biology , combinatorial chemistry , biochemistry , biology , in vitro
A potent and selective inhibitor of the anticancer target Polo‐like kinase 1 was found by computer‐based molecular design. This type II kinase inhibitor was synthesized as suggested by the design software DOGS and exhibited significant antiproliferative effects against HeLa cells without affecting nontransformed cells. The study provides a proof‐of‐concept for reaction‐based de novo design as a leading tool for drug discovery.