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- Title
Simulated Molecular Evolution for Anticancer Peptide Design.
- Authors
Neuhaus, Claudia S.; Gabernet, Gisela; Steuer, Christian; Root, Katharina; Hiss, Jan A.; Zenobi, Renato; Schneider, Gisbert
- Abstract
A computational technique based on a simulated molecular evolution protocol was employed for anticancer peptide (ACP) design. Starting from known ACPs, innovative bioactive peptides were automatically generated in computer‐assisted design–synthesize–test cycles. This design algorithm offers a viable strategy for the generation of novel peptide sequences, without requiring a priori structure–activity knowledge. Sequence morphing and activity improvement were achieved through iterative amino acid variation and selection. Results show that not only the interaction of ACPs with the target membrane is important for their anticancer activity, but also the degree of peptide dimerization, which was corroborated by temperature profiling and electrospray mass spectrometry.
- Subjects
MOLECULAR evolution; PEPTIDES; AMINO acids; ELECTROSPRAY ionization mass spectrometry; DIMERIZATION
- Publication
Angewandte Chemie, 2019, Vol 131, Issue 6, p1688
- ISSN
0044-8249
- Publication type
Article
- DOI
10.1002/ange.201811215