NDLI: Structural identification of an HER2 receptor model binding pocket to optimize lead compounds: a combined experimental and computational approach

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Molecular BioSystems Vol - 12 Issue - 6

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Structural identification of an HER2 receptor model binding pocket to optimize lead compounds: a combined experimental and computational approach

Content Provider	Royal Society of Chemistry (RSC)
Author	Saviano, Michele Langella, Emma Calce, Enrica Luca, Stefania De
Copyright Year	2016
Abstract	The structural investigation of the ligand/target interactions represents a challenging task in the field of drug discovery or lead compound optimization. In the present study, a computational approach allowed the identification of the binding site of A9 peptide, within a synthetic model of HER2 receptor (HER2-DIVMP). To this aim, molecular docking calculations and molecular dynamics simulations were employed, taking into account experimental data obtained by fluorescence studies. The computational model was further validated by performing fluorescence binding studies between the ligand A9 and HER2-DIVMP mutants, prepared by replacing key amino acid residues. A new binding pocket of HER2-DIVMP was identified, which could be fruitfully exploited for future lead-optimization studies.
Starting Page	2159
Ending Page	2167
Page Count	9
File Format	HTM / HTML PDF
ISSN	1742206X
Volume Number	12
Issue Number	7
Journal	Molecular BioSystems
DOI	10.1039/c6mb00158k
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Fluorescence spectroscopy Ligand Carboxylic acid Lead compound Neu! Docking (molecular) Molecular dynamics Drug discovery Mathematical optimization Peptide
Content Type	Text
Resource Type	Article
Subject	Molecular Biology Biotechnology

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