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Title:Design of Tetra-Peptide Ligands of Antibody Fc Regions Using In Silico Combinatorial Library Screening
Authors:ID Jukič, Marko (Author)
ID Kralj, Sebastjan (Author)
ID Kolarič, Anja (Author)
ID Bren, Urban (Author)
Files:.pdf pharmaceuticals-16-01170-v2.pdf (8,11 MB)
MD5: F51D48DFFD3197B28111512BB201604F
URL https://www.mdpi.com/1424-8247/16/8/1170
Work type:Article
Typology:1.01 - Original Scientific Article
Organization:FKKT - Faculty of Chemistry and Chemical Engineering
Abstract:Abstract Peptides, or short chains of amino-acid residues, are becoming increasingly important as active ingredients of drugs and as crucial probes and/or tools in medical, biotechnological, and pharmaceutical research. Situated at the interface between small molecules and larger macromolecular systems, they pose a difficult challenge for computational methods. We report an in silico peptide library generation and prioritization workflow using CmDock for identifying tetrapeptide ligands that bind to Fc regions of antibodies that is analogous to known in vitro recombinant peptide libraries’ display and expression systems. The results of our in silico study are in accordance with existing scientific literature on in vitro peptides that bind to antibody Fc regions. In addition, we postulate an evolving in silico library design workflow that will help circumvent the combinatorial problem of in vitro comprehensive peptide libraries by focusing on peptide subunits that exhibit favorable interaction profiles in initial in silico peptide generation and testing.
Keywords:peptide design, in silico combinatorial library, peptide combinatorial library, peptide library design, high-throughput virtual screening, peptide molecular docking, antibody purification, peptide drug design, recombinant peptide libraries
Publication status:Published
Publication version:Version of Record
Submitted for review:26.07.2023
Article acceptance date:10.08.2023
Publication date:17.08.2023
Year of publishing:2023
Number of pages:22 str.
Numbering:Vol. 16, no. 8, [Article no.] 1170
PID:20.500.12556/DKUM-86440 New window
ISSN on article:1424-8247
COBISS.SI-ID:161574147 New window
DOI:10.3390/ph16081170 New window
Publication date in DKUM:01.12.2023
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Record is a part of a journal

Shortened title:Pharmaceuticals
Publisher:MDPI, Molecular Diversity Preservation International
COBISS.SI-ID:517582617 New window

Document is financed by a project

Funder:ARRS - Slovenian Research Agency
Project number:I0-E015-2022
Name:Sofinanciranje izvajanja mednarodnega infrastrukturnega projekta BBMRI

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Project number:J1-4398-2022
Name:Kemijska karcinogeneza in nevrodegeneracija: Molekularni mehanizem vpliva mikrovalovnega sevanja

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Name:Napredna ekstrakcija in formulacija funkcionalnih taninskih prahranskih dopolnil z blagodejnimi zdravstvenimi učinki

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Name:Proizvodnja, izolacija in formulacija zdravju koristnih substanc iz Helichrysum Italicum za uporabo v kozmetični industriji

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Name:ProBiS-Fold pristop za določanje vezavnih mest za celoten strukturni človeški proteom pri odkrivanju zdravil

Funder:ARRS - Slovenian Research Agency
Project number:J3-4497-2022
Name:Neinvazivni multi-omski biooznačevalci v podtipih imunskih celic za personalizirano zdravljenje otroške astme in molekularni mehanizmi neodzivnosti na inhalacijske kortikosteroide

Funder:ARRS - Slovenian Research Agency
Project number:J4-4633-2023
Name:Razumevanje mehanizmov in preprečevanje agregacije biofarmacevtskih proteinov

Funder:ARRS - Slovenian Research Agency
Project number:P2-0438-2022
Name:Optični kemijski/bio senzorski sistemi (OPTISENS)


License:CC BY 4.0, Creative Commons Attribution 4.0 International
Description:This is the standard Creative Commons license that gives others maximum freedom to do what they want with the work as long as they credit the author.

Secondary language

Keywords:peptidi, amino kisline


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