20.500.12556/DKUM-86440 Design of Tetra-Peptide Ligands of Antibody Fc Regions Using In Silico Combinatorial Library Screening 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. 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 peptidi amino kisline true false true MDPI Angleški jezik Slovenski jezik https://www.mdpi.com/ Članek v reviji 2023-12-01 10:13:27 2023-12-01 10:17:16 2024-05-09 09:28:09 0000-00-00 00:00:00 2023 0 0 22 str. no. 8, [Article no.] 1170 Vol. 16 2023 0000-00-00 Zaloznikova Objavljeno apc 2023-07-26 2023-08-10 2023-08-17 577 161574147 10.3390/ph16081170 1424-8247 pharmaceuticals-16-01170-v2.pdf pharmaceuticals-16-01170-v2.pdf 1 F51D48DFFD3197B28111512BB201604F 365317eeb7e3d37085ca2a3d90e0903a3a68efed110130b0141bde1b61b02765 2b8b75ad-902a-11ee-bc08-00155d000105 https://dk.um.si/Dokument.php?lang=slv&id=174476 https://www.mdpi.com/1424-8247/16/8/1170 0 3f6f73f8-902a-11ee-bc08-00155d000105 https://dk.um.si/Dokument.php?lang=slv&id=174477 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0