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finDr:A web server for in silico D-peptide ligand identification

Synthetic and Systems Biotechnology 2021年第4期6卷 402-413页

作者： Helena Engel Felix Guischard Fabian Krause Janina Nandy Paulina Kaas Nico Hofflin Maja Kohn Normann Kilb Karsten Voigt Steffen Wolf Tahira Aslan Fabian Baezner Salom´e Hahne Carolin Ruckes joshua weygant Alisa Zinina Emir Bora Akmeriç Enoch B.Antwi Dennis Dombrovskij Philipp Franke Klara L.Lesch Niklas Vesper Daniel Weis Nicole Gensch Barbara Di Ventura Mehmet Ali Oztürk Signalling Research Centres BIOSS and CIBSS University of FreiburgSchanzlestr.1879104FreiburgGermany Institute of Biology III Faculty of BiologyUniversity of FreiburgSchanzlestr.179104FreiburgGermany Institute of Biology II Faculty of BiologyUniversity of FreiburgSchanzlestr.179104FreiburgGermany AG Roth-Lab for MicroarrayCopying ZBSA-Centre for Biological Systems AnalysisUniversity of FreiburgHabsburgerstrasse 4979104FreiburgGermany Biomolecular Dynamics Institute of PhysicsUniversity of FreiburgHermann-Herder-Strasse 3a79104FreiburgGermany Core Facility Signalling Factory Centre for Biological Signaling Studies(BIOSS)University of FreiburgSchanzlestr.1879104FreiburgGermany Spemann Graduate School of Biology and Medicine(SGBM) University of FreiburgAlbertstraße 19A79104FreiburgGermany Internal Medicine IV Department of MedicineMedical CenterUniversity of FreiburgHugstetter Straße 5579106FreiburgGermany Institute for Biochemistry University of FreiburgAlbertstr.2179104FreiburgGermany

In the rapidly expanding field of peptide therapeutics,the short in vivo half-life of peptides represents a considerable limitation for drug action.D-peptides,consisting entirely of the dextrorotatory enantiomers of naturally occurring levorotatory amino acids(AAs),do not suffer from these shortcomings as they are intrinsically resistant to proteolytic degradation,resulting in a favourable pharmacokinetic *** experimentally identify D-peptide binders to interesting therapeutic targets,so-called mirror-image phage display is typically performed,whereby the target is synthesized in D-form and L-peptide binders are screened as in conventional phage *** technique is extremely powerful,but it requires the synthesis of the target in D-form,which is challenging for large *** we present finDr,a novel web server for the computational identification and optimization of D-peptide ligands to any protein structure(https://***/).finDr performs molecular docking to virtually screen a library of helical 12-mer peptides extracted from the RCSB Protein Data Bank(PDB)for their ability to bind to the *** a separate,heuristic approach to search the chemical space of 12-mer peptides,finDr executes a customizable evolutionary algorithm(EA)for the de novo identification or optimization of D-peptide *** a proof of principle,we demonstrate the validity of our approach to predict optimal binders to the pharmacologically relevant target phenol soluble modulin alpha 3(PSMα3),a toxin of methicillin-resistant Staphylococcus aureus(MRSA).We validate the predictions using in vitro binding assays,supporting the success of this *** to conventional methods,finDr provides a low cost and easy-to-use alternative for the identification of D-peptide ligands against protein targets of choice without size *** believe finDr will facilitate D-peptide discovery with implications in biotechnology and biomedicine.

关键词： D-peptide Web server Evolutionary algorithm Peptide design Molecular docking Mirror-image phage display

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