The natural product carolacton is a macrolide keto-carboxylic acid that acts as potent antibiotic. The target of carolacton was previously unknown, but recent work has now determined that carolacton inhibits the bacterial enzyme FolD, as well as its human ortholog MTHFD, a potential cancer target (Fu et al. Nature Communications 2017). We are performing molecular simulations of carolacton and its association with FolD to examine the molecular mechanisms that control binding pathways and rates, towards the possibiliity of computational drug design.
List of Contributors
This project is managed by Giana Scaravaglione at Temple University.
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