Structural, Bioactivity, Molecular Docking, Spectroscopic and Electronic Properties of a Synthesized Meldrum's Acid Derivative

Basit Öğe Kaydı
dc.contributor.authorGokce, Halil
dc.contributor.authorAlpaslan, Gokhan
dc.contributor.authorKaya, Serdal
dc.contributor.authorcakir, Nezaket
dc.date.accessioned2024-02-23T13:03:32Z
dc.date.available2024-02-23T13:03:32Z
dc.date.issued2021
dc.departmentNEÜen_US
dc.description.abstractThe molecular structure, tautomeric forms (enol and keto), spectroscopic and electronic properties of a synthesized Meldrum's acid derivative were studied by using the experimental (SCXRD, FT-IR, NMR and UV) and computational (DFT/B3LYP/6-311++G(d,p) level) methods. Hirshfeld surface analysis were used to investigate the presence of inter-molecular interactions within crystal packing. The biological activity, drug-likeness and interactions between the target protein and the ligand compound were studied by in silico ADME and molecular docking methods. The non-linear optical (NLO) activity of the compound was determined with static computations of dipole moment, polarizability and first-order hyperpolarizability values. Thermo-chemical features were theoretically analyzed for both enol forms. Comparatively with the experimental vibrational frequencies, detailed assignments and interpretations of the computed harmonic vibrational wavenumbers were carried out in PED. The certain structural form at the room temperature of the compound was analyzed by H-1- and C-13-NMR chemical shift studies. The UV, HOMO and LUMO analyses were studied to research electronic properties of the compound. The nature, structure and existence of the hyper-conjugative interaction for the O-H...O intra-molecular hydrogen bonding in two enolic forms were investigated with Natural Bond Orbital (NBO) analysis. The reactive sites were obtained from atomic charges and Molecular Electrostatic Potential (MEP) map.en_US
dc.identifier.doi10.1002/slct.202100927
dc.identifier.endpage4718en_US
dc.identifier.issn2365-6549
dc.identifier.issue19en_US
dc.identifier.scopus2-s2.0-85107584558en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage4698en_US
dc.identifier.urihttps://doi.org/10.1002/slct.202100927
dc.identifier.urihttps://hdl.handle.net/20.500.12452/10665
dc.identifier.volume6en_US
dc.identifier.wosWOS:000656866400010en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherWiley-V C H Verlag Gmbhen_US
dc.relation.ispartofChemistryselecten_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBiological Activityen_US
dc.subjectIr Spectroscopyen_US
dc.subjectNmr And Uv Spectroscopiesen_US
dc.subjectTautomerismen_US
dc.subjectX-Ray Diffractionen_US
dc.titleStructural, Bioactivity, Molecular Docking, Spectroscopic and Electronic Properties of a Synthesized Meldrum's Acid Derivativeen_US
dc.typeArticleen_US

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu