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Performance of a docking/molecular dynamics protocol for virtual screening of nutlin-class inhibitors of Mdmx.

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TitlePerformance of a docking/molecular dynamics protocol for virtual screening of nutlin-class inhibitors of Mdmx.
Publication TypeJournal Article
Year of Publication2017
AuthorsBharatham N, Finch KE, Min J, Mayasundari A, Dyer MA, R Guy K, Bashford D
JournalJ Mol Graph Model
Volume74
Pagination54-60
Date Published2017 Jun
ISSN1873-4243
Abstract

A virtual screening protocol involving docking and molecular dynamics has been tested against the results of fluorescence polarization assays testing the potency of a series of compounds of the nutlin class for inhibition of the interaction between p53 and Mdmx, an interaction identified as a driver of certain cancers. The protocol uses a standard docking method (AutoDock) with a cutoff based on the AutoDock score (ADscore), followed by molecular dynamics simulation with a cutoff based on root-mean-square-deviation (RMSD) from the docked pose. An analysis of the experimental and computational results shows modest performance of ADscore alone, but dramatically improved performance when RMSD is also used.

DOI10.1016/j.jmgm.2017.02.014
Alternate JournalJ. Mol. Graph. Model.
PubMed ID28351017
PubMed Central IDPMC5508530
Grant ListR01 CA168875 / CA / NCI NIH HHS / United States
R01 GM057513 / GM / NIGMS NIH HHS / United States