De novo Drug Design to Suppress Coronavirus RNA-Glycoprotein via PNA-Calcitonin

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Özet

De novo drug design has been studied utilizing the organic chemical structures of Salmon Calcitonin 9-19 and Peptide Nucleic Acid (PNA) to suppress Coronavirus Ribonucleic Acid (RNA)-Glycoprotein complex. PNA has a polyamide backbone and thymine pendant groups to bind and selectively inhibit adenine domains of the RNA-Glycoprotein complex. While doing so, molecular docking and molecular dynamics studies revealed that there is great inhibition docking energy (-12.1 kcal/mol) with significantly good inhibition constant (124.1 µM) values confirming the efficient nucleotide-specific silencing of Coronavirus RNA-Glycoprotein complex.

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https://rdlopen.rawdatalibrary.net/r/kostu/10452Resmi atıflarda kullanılan kalıcı adres
DOI
https://doi.org/10.18596/jotcsa.1406290Yayıncı resmi DOI adresi
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Scopus
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OpenAlex
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Tam Kayıt
AlanDeğerDil
dc.contributor.authorAgar, Soykan
dc.contributor.authorAkkurt, Barbaros
dc.contributor.authorAlparslan, Levent
dc.date.accessioned2026-10-27T23:47:32.922218386Z
dc.date.available2026-10-27T23:47:32.922218386Z
dc.date.issued2024
dc.description.abstractDe novo drug design has been studied utilizing the organic chemical structures of Salmon Calcitonin 9-19 and Peptide Nucleic Acid (PNA) to suppress Coronavirus Ribonucleic Acid (RNA)-Glycoprotein complex. PNA has a polyamide backbone and thymine pendant groups to bind and selectively inhibit adenine domains of the RNA-Glycoprotein complex. While doing so, molecular docking and molecular dynamics studies revealed that there is great inhibition docking energy (-12.1 kcal/mol) with significantly good inhibition constant (124.1 µM) values confirming the efficient nucleotide-specific silencing of Coronavirus RNA-Glycoprotein complex.
dc.identifier.doi10.18596/jotcsa.1406290
dc.identifier.eissn2149-0120
dc.identifier.endpage632
dc.identifier.issn2149-0120
dc.identifier.issue2
dc.identifier.scopus2-s2.0-85193248453
dc.identifier.startpage623
dc.identifier.urihttps://rdlopen.rawdatalibrary.net/r/kostu/10452
dc.identifier.volume11
dc.language.isoen
dc.publisherTurkish Chemical Society
dc.relation.ispartofJournal of the Turkish Chemical Society, Section A: Chemistry
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectCoronavirus Glycoprotein
dc.subjectCoronavirus RNA
dc.subjectHydrogen Contact Mapping
dc.subjectMolecular Docking
dc.subjectMolecular Dynamics
dc.subjectSalmon Calcitonin
dc.titleDe novo Drug Design to Suppress Coronavirus RNA-Glycoprotein via PNA-Calcitonin
dc.typeArticle
rdl.citation.openalex3
rdl.citation.scopus1
rdl.citation.trdizin2
rdl.oa.statusgold
rdl.oa.urlhttps://dergipark.org.tr/en/download/article-file/3605247
rdl.scopus.quartileQ3
rdl.sdgSDG03
rdl.source.indexSCOPUS
rdl.source.indexTRDIZIN