Inhibition of pancreatic cancer via LPAR4 receptor with a de novo drug complex design using theoretical organic chemistry: Comprehensive molecular docking, molecular dynamics

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dc.authorscopusidEngin Ulukaya / 6602927353
dc.authorwosidEngin Ulukaya / K-5792-2018
dc.contributor.authorAgar, Soykan
dc.contributor.authorArasan, Yaren
dc.contributor.authorAkkurt, Barbaros
dc.contributor.authorUlukaya, Engin
dc.date.accessioned2025-04-18T10:26:12Z
dc.date.available2025-04-18T10:26:12Z
dc.date.issued2024
dc.departmentİstinye Üniversitesi, Tıp Fakültesi, Temel Tıp Bilimleri Bölümü
dc.description.abstractThe present work relates to a de novo organic chemistry involved drug design and repurposing discovery of a Quercetin and Ascorbic Acid complex formation with the IUPAC nomenclature of ‘’3-((2S)-2-(3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl)-2-hydroxyethoxy)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychroman-4-one’’ to suppress pancreatic cancer via the inhibition of LPAR4 receptor. This was achieved with molecular docking and molecular dynamics studies and found that Ascorbic Acid is docking manoeuvre assistant for Quercetin to form Hydrogen bonds and Covalent bonds to shut down LPAR4 receptor with excellent inhibition constant. This study may very well lead to further in vitro organic synthesis, characterization and cell line results and in vivo/ex ovo animal testing for etherical bound Quercetin and Ascorbic Acid complex. © 2024 Marmara University Press.
dc.identifier.citationAGAR, S., ARASAN, Y., AKKURT, B., & ULUKAYA, E. (2024). Inhibition of pancreatic cancer via LPAR4 receptor with a de novo drug complex design using theoretical organic chemistry: Comprehensive molecular docking, molecular dynamics. Journal of Research in Pharmacy, 28(4).
dc.identifier.doi10.29228/jrp.785
dc.identifier.endpage1040
dc.identifier.issn26306344
dc.identifier.issue4
dc.identifier.scopus2-s2.0-85202205885
dc.identifier.scopusqualityQ3
dc.identifier.startpage1033
dc.identifier.urihttp://dx.doi.org/10.29228/jrp.785
dc.identifier.urihttps://hdl.handle.net/20.500.12713/7067
dc.identifier.volume28
dc.identifier.wosWOS:001288934400012
dc.identifier.wosqualityQ4
dc.indekslendigikaynakScopus
dc.indekslendigikaynakWeb of Science
dc.institutionauthorUlukaya, Engin
dc.institutionauthoridEngin Ulukaya / 0000-0003-4875-5472
dc.language.isoen
dc.publisherMarmara University
dc.relation.ispartofJournal of Research in Pharmacy
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectAscorbic Acid
dc.subjectIn Silico Drug Design and Repurposing
dc.subjectLPAR4
dc.subjectMolecular Docking
dc.subjectMolecular Dynamics
dc.subjectPancreatic Cancer
dc.subjectQuercetin
dc.subjectVitamin C
dc.titleInhibition of pancreatic cancer via LPAR4 receptor with a de novo drug complex design using theoretical organic chemistry: Comprehensive molecular docking, molecular dynamics
dc.typeArticle

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Inhibition-of-pancreatic-cancer-via-LPAR4-receptor-with-a-de-novo-drug-complex-design-using-theoretical-organic-chemistry-Comprehensive-molecular-docking-molecular-dynamicsJournal-of-Research-in-Pharmacy (2).pdf
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