Synthesis, crystal structure, spectroscopic (FT-IR, 1H and 13C NMR) and nonlinear optical properties of a novel potential HIV-1 protease inhibitor

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dc.contributor.authorPekparlak, A.
dc.contributor.authorTamer, Ö.
dc.contributor.authorKanmazalp, S.D.
dc.contributor.authorBerber, N.
dc.contributor.authorArslan, M.
dc.contributor.authorAvcı, D.
dc.contributor.authorDege, N.
dc.date.accessioned2025-01-27T18:53:26Z
dc.date.available2025-01-27T18:53:26Z
dc.date.issued2020
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractA multicomponent reaction between ethyl 3-aminocrotonate, amonium isothiocyanates and 2,2-dichloroacetyl chloride gives diethyl 6,6-disulfanediylbis(2-(dichloromethyl)-4-methylpyrimidine- 5-carboxylate) compound. X-ray diffraction method was used for structural characterization of the title compound. FT-IR, UV-Vis, 1H and 13C NMR spectra have been used to make spectroscopic characterization. Density functional theory (DFT) has been used to calculate the optimized geometry, IR, UV-Vis and NMR spectra, HOMO and LUMO energies as well as nonlinear optical (NLO) properties of the title molecule. Finally, molecular docking study was performed to evaluate the interaction mechanism of Diethyl 6,6?-disulfanediylbis(2-(dichloromethyl)-4-methylpyrimidine-5-carboxylate) to bind to the HIV-1 Protease 1HSG receptor. © 2020 Elsevier B.V.
dc.identifier.doi10.1016/j.cplett.2020.137171
dc.identifier.issn0009-2614
dc.identifier.scopus2-s2.0-85079000567
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.cplett.2020.137171
dc.identifier.urihttps://hdl.handle.net/20.500.12428/12713
dc.identifier.volume742
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier B.V.
dc.relation.ispartofChemical Physics Letters
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_Scopus_20250125
dc.subjectDFT; Disulfanediylpyrimidine; IR and NMR; Molecular docking; NLO
dc.titleSynthesis, crystal structure, spectroscopic (FT-IR, 1H and 13C NMR) and nonlinear optical properties of a novel potential HIV-1 protease inhibitor
dc.typeArticle

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