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• W3091997539 abstract "Rational design of specific inhibitors of protein-protein interactions is desirable for drug design to control cellular signal transduction but also for studying protein-protein interaction networks. We have developed a rapid computational approach to rationally design cyclic peptides that potentially bind at desired regions of the interface of protein-protein complexes. The methodology is based on comparing the protein backbone structure of short peptide segments (epitopes) at the protein-protein interface with a collection of cyclic peptide backbone structures. A cyclic peptide that matches the backbone structure of the segment is used as a template for a binder by adapting the amino acid side chains to the side chains found in the target complex. For a small library of cyclic peptides with known high resolution structures we found for the majority (~82%) of 154 protein-protein complexes at least one very well fitting match for a cyclic peptide template to a protein-protein interface segment. The majority of the constructed protein-cyclic peptide complexes was very stable during Molecular Dynamics simulations and showed an interaction energy score that was typically more favorable compared to interaction scores of typical peptide-protein complexes. Our cPEPmatch approach could be a promising approach for rapid suggestion of cyclic peptide binders that could be tested experimentally and further improved by chemical modification." @default.
• W3091997539 created "2020-10-15" @default.
• W3091997539 creator A5057724150 @default.
• W3091997539 creator A5090330416 @default.
• W3091997539 date "2020-10-08" @default.
• W3091997539 modified "2023-10-18" @default.
• W3091997539 title "Rapid in silico Design of Potential Cyclic Peptide Binders Targeting Protein-Protein Interfaces" @default.
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• W3091997539 doi "https://doi.org/10.3389/fchem.2020.573259" @default.
• W3091997539 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7578414" @default.
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• W3091997539 hasPublicationYear "2020" @default.
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