Stapled BH3 peptides against MCL-1: mechanism and design using atomistic simulations

Atomistic simulations of a set of stapled alpha helical peptides derived from the BH3 helix of MCL-1 (Stewart et al. (2010) Nat Chem Biol 6: 595-601) complexed to a fragment (residues 172-320) of MCL-1 revealed that the highest affinity is achieved when the staples engage the surface of MCL-1 as has...

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Veröffentlicht in:	PloS one 2012-08, Vol.7 (8), p.e43985
Hauptverfasser:	Joseph, Thomas L, Lane, David P, Verma, Chandra S
Format:	Artikel
Sprache:	eng
Schlagworte:	Affinity Amino Acid Sequence Apoptosis Binding Bioinformatics Biology Cell cycle Chemistry Computer Science Crack propagation Cytochrome Drug Design Helices Humans Hydrocarbons Hydrophobic and Hydrophilic Interactions Hydrophobicity Leukemia Ligands Lymphoma Mcl-1 protein MDM2 protein Molecular dynamics Molecular Dynamics Simulation Molecular Sequence Data Mutation Myeloid Cell Leukemia Sequence 1 Protein p53 Protein Peptide Fragments - chemistry Peptide Fragments - pharmacology Peptides Physics Physiological aspects Properties Protein Structure, Secondary Proteins Proto-Oncogene Proteins - chemistry Proto-Oncogene Proteins - pharmacology Proto-Oncogene Proteins c-bcl-2 - antagonists & inhibitors Proto-Oncogene Proteins c-bcl-2 - chemistry Proto-Oncogene Proteins c-bcl-2 - genetics Science Simulation Solutions Staples Structure
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