Triple Inhibition of SARS-CoV-2 by Rhenium(I) Acetylacetonato Tricarbonyl Phosphine Complexes: Structural Features, DFT Calculations, HS Analysis and <i>In Silicoi> Molecular Docking Study

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dc.authorid0000-0002-6115-6098
dc.contributor.authorManicum, Amanda-Lee E.
dc.contributor.authorDirem, Amani
dc.contributor.authorAthmani, Hamza
dc.contributor.authorHakkar, Farida
dc.contributor.authorParlak, Cemal
dc.contributor.authorVisser, Hendrik G.
dc.contributor.authorSchutte-Smith, Marietjie
dc.date.accessioned2025-04-28T07:18:29Z
dc.date.available2025-04-28T07:18:29Z
dc.date.issued2024
dc.departmentEge Üniversitesi, Fen Fakültesi, Fizik Bölümü
dc.description.abstractTo gain insights into the activity of metal-based drugs against SARS-CoV-2, five rhenium complexes, namely fac-[Re(CO)(3)(acac)(PPh2Cy)] (I), fac-[Re(CO)(3)(acac)(PPhCy2)] (II), fac-[Re(CO)(3)(acac)(PCy3)] (III), fac-[Re(CO)(3)(acac)(P(m-tolyl)(3))] (IV), and fac-[Re(CO)(3)(acac)(P(p-tolyl)(3))] (V), with acac=acetylacetonato, PPh2Cy=cyclohexyldiphenylphosphine, PPhCy2=dicyclohexylphenylphosphine, PCy3=tricyclohexylphosphine, P(m-tolyl)(3)=tri(m-tolyl)phosphine, and P(p-tolyl)(3)=tri(p-tolyl)phosphine, were docked in the binding pockets of main protease, spike glycoprotein, and RNA-dependent RNA polymerase. The resulting binding sites revealed potent SARS-CoV-2 inhibition, resulting from the formation of classical N-H & sdot;& sdot;& sdot;O and O-H & sdot;& sdot;& sdot;O hydrogen bonds, carbon C-H & sdot;& sdot;& sdot;O H-bonds, hydrophobic contacts, as well as non-conventional interactions such as weak C-H & sdot;& sdot;& sdot;N interactions, H & sdot;& sdot;& sdot;H, C & sdot;& sdot;& sdot;H/H & sdot;& sdot;& sdot;C, C & sdot;& sdot;& sdot;lp/lp & sdot;& sdot;& sdot;C and lp & sdot;& sdot;& sdot;lp contacts, cation-pi interactions and pi & sdot;& sdot;& sdot;pi stacking in the targets' binding pockets. Moreover, we have optimized the molecular structures of these compounds using DFT methods and correlated them correspondingly to their crystal structures. We have estimated and evaluated the associated frontier molecular orbitals, as well as the global reactivity descriptors for which we have discussed the compounds' reactivity. We have also examined intermolecular interactions by carrying out a Hirshfeld surface (HS) analysis, which showed the presence of C-H & sdot;& sdot;& sdot;H-C, C-H & sdot;& sdot;& sdot;C interactions, C-H & sdot;& sdot;& sdot;O non-classical hydrogen bonds and pi & sdot;& sdot;& sdot;pi stacking, as well as non-conventional pi & sdot;& sdot;& sdot;lp and lp & sdot;& sdot;& sdot;lp interactions.
dc.identifier.citationManicum, A. E., Direm, A., Athmani, H., Hakkar, F., Parlak, C., Visser, H. G., Schutte‐Smith, M., & Ramasami, P. (2024). Triple inhibition of SARS‐CoV‐2 by rhenium(I) acetylacetonato tricarbonyl phosphine complexes: Structural features, DFT calculations, HS analysis and in silico molecular docking study. ChemistrySelect (Weinheim), 9(40), n/a.
dc.identifier.doi10.1002/slct.202402261
dc.identifier.endpage11
dc.identifier.issn23656549
dc.identifier.issue40
dc.identifier.scopus2-s2.0-85207670599
dc.identifier.scopusqualityQ3
dc.identifier.startpage1
dc.identifier.urihttps://doi.org/10.1002/slct.202402261
dc.identifier.urihttps://hdl.handle.net/11454/117163
dc.identifier.volume9
dc.identifier.wosWOS:001369119300001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorParlak, Cemal
dc.institutionauthorid0000-0002-6115-6098
dc.language.isoen
dc.publisherWiley VCH Verlag GmbH
dc.relation.ispartofChemistrySelect
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectDFT calculations
dc.subjectHS analysis
dc.subjectHydrogen-bonding
dc.subjectNon-classical interactions
dc.subjectRhenium(I) complexes
dc.subjectSARS-CoV-2 inhibition
dc.titleTriple Inhibition of SARS-CoV-2 by Rhenium(I) Acetylacetonato Tricarbonyl Phosphine Complexes: Structural Features, DFT Calculations, HS Analysis and <i>In Silicoi> Molecular Docking Study
dc.typeArticle

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