Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/153892
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dc.contributor.authorKannan, Srinivasaraghavanen_US
dc.contributor.authorAronica, Pietro G. A.en_US
dc.contributor.authorNguyen, Thanh Binhen_US
dc.contributor.authorLi, Jianguoen_US
dc.contributor.authorVerma, Chandra Shekharen_US
dc.date.accessioned2022-06-03T03:13:33Z-
dc.date.available2022-06-03T03:13:33Z-
dc.date.issued2021-
dc.identifier.citationKannan, S., Aronica, P. G. A., Nguyen, T. B., Li, J. & Verma, C. S. (2021). Computational design of macrocyclic binders of S100B(ββ): novel peptide theranostics. Molecules, 26(3), 721-. https://dx.doi.org/10.3390/molecules26030721en_US
dc.identifier.issn1420-3049en_US
dc.identifier.urihttps://hdl.handle.net/10356/153892-
dc.description.abstractS100B(ββ) proteins are a family of multifunctional proteins that are present in several tissues and regulate a wide variety of cellular processes. Their altered expression levels have been associated with several human diseases, such as cancer, inflammatory disorders and neurodegenerative conditions, and hence are of interest as a therapeutic target and a biomarker. Small molecule inhibitors of S100B(ββ) have achieved limited success. Guided by the wealth of available experimental structures of S100B(ββ) in complex with diverse peptides from various protein interacting partners, we combine comparative structural analysis and molecular dynamics simulations to design a series of peptides and their analogues (stapled) as S100B(ββ) binders. The stapled peptides were subject to in silico mutagenesis experiments, resulting in optimized analogues that are predicted to bind to S100B(ββ) with high affinity, and were also modified with imaging agents to serve as diagnostic tools. These stapled peptides can serve as theranostics, which can be used to not only diagnose the levels of S100B(ββ) but also to disrupt the interactions of S100B(ββ) with partner proteins which drive disease progression, thus serving as novel therapeutics.en_US
dc.description.sponsorshipAgency for Science, Technology and Research (A*STAR)en_US
dc.language.isoenen_US
dc.relationH18/01/a0/015en_US
dc.relationH17/01/a0/010en_US
dc.relationI1901E0039en_US
dc.relation.ispartofMoleculesen_US
dc.rights© 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).en_US
dc.subjectScience::Biological sciencesen_US
dc.titleComputational design of macrocyclic binders of S100B(ββ): novel peptide theranosticsen_US
dc.typeJournal Articleen
dc.contributor.schoolSchool of Biological Sciencesen_US
dc.contributor.organizationBioinformatics Institute, A*STARen_US
dc.contributor.organizationNational University of Singaporeen_US
dc.identifier.doi10.3390/molecules26030721-
dc.description.versionPublished versionen_US
dc.identifier.pmid33573254-
dc.identifier.scopus2-s2.0-85101442757-
dc.identifier.issue3en_US
dc.identifier.volume26en_US
dc.identifier.spage721en_US
dc.subject.keywordsPeptide Designen_US
dc.subject.keywordsMolecular Dynamicsen_US
dc.description.acknowledgementThis research was funded by A*STAR grant numbers H18/01/a0/015, H17/01/a0/010 and I1901E0039.en_US
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