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Media type:
E-Article
Title:
Farnesyl Diphosphate Synthase Inhibitors from In Silico Screening
Contributor:
Lindert, Steffen;
Zhu, Wei;
Liu, Yi‐Liang;
Pang, Ran;
Oldfield, Eric;
McCammon, J. Andrew
imprint:
Wiley, 2013
Published in:Chemical Biology & Drug Design
Language:
English
DOI:
10.1111/cbdd.12121
ISSN:
1747-0277;
1747-0285
Origination:
Footnote:
Description:
<jats:p>The relaxed complex scheme is an <jats:italic>in silico</jats:italic> drug screening method that accounts for receptor flexibility using molecular dynamics simulations. Here, we used this approach combined with similarity searches and experimental inhibition assays to identify several low micromolar, non‐bisphosphonate inhibitors, bisamidines, of farnesyl diphosphate synthase (<jats:styled-content style="fixed-case">FPPS</jats:styled-content>), an enzyme targeted by some anticancer and antimicrobial agents and for the treatment of bone resorption diseases. This novel class of farnesyl diphosphate synthase inhibitors have more drug‐like properties than existing bisphosphonate inhibitors, making them interesting pharmaceutical leads.</jats:p>