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Assessing protein kinase selectivity with molecular dynamics and mm-pbsa binding free energy calculations.

Abstract：

:An application of molecular dynamics and molecular mechanics Poisson-Boltzmann surface area techniques to the prediction of protein kinase inhibitor selectivity is presented. A highly active and selective ERK2 inhibitor was placed in equivalent orientations in five different protein kinases (SRC, LCK, GSK3, JNK3 and Aurora-A). Binding free energies were then computed with the molecular mechanics Poisson-Boltzmann surface area approach using 15 nanosecond fully solvated molecular dynamics trajectories of the corresponding protein-ligand complexes. The results show correlation with experimentally determined selectivities and provide useful insights into the underlying structural determinants for selectivity.

journal_name

Chem Biol Drug Des

journal_title

Chemical biology & drug design

authors

Muzzioli E,Del Rio A,Rastelli G

doi

10.1111/j.1747-0285.2011.01140.x

subject

Has Abstract

pub_date

2011-08-01 00:00:00

pages

252-9

issue

2

eissn

1747-0277

issn

1747-0285

journal_volume

78

pub_type

杂志文章

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