Synthesis, spectroscopic, X-ray diffraction, molecular modelling and ADME Studies of (E)-2-(((4-bromo-2-(trifluoromethyl)phenyl)imino) methyl)-6-methoxyphenol

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dc.contributor.authorKalkan, Selami
dc.contributor.authorYesilbag, Semanur
dc.contributor.authorKelessglu, Zeynep
dc.contributor.authorGuzel, Enis
dc.contributor.authorAgar, Erbil
dc.contributor.authorYavuz, Metin
dc.date.accessioned2025-03-23T19:39:16Z
dc.date.available2025-03-23T19:39:16Z
dc.date.issued2025
dc.departmentSinop Üniversitesi
dc.description.abstractThe title compund is characterized by single-crystal X-ray diffraction, FT-IR, UV-Vis and NMR analyses. The molecular geometry and spectroscopic analyses (UV-Vis, 1HNMR , 13CNMR and vibrational frequencies) in the ground state have been calculated by using the density functional hybrid function of DFT/B3LYP/6-311G(d,p) basis set. The presence and species of the intra-molecular hyperconjugative interactions are studied by NBO study. Moreover, molecular orbitals, molecular electrostatic potential (MEP), chemical activity parametrs and Fukui function analyses are determined with the computational method. Hirshfeld surface (HS) analysis followed by two-dimensional fingerprint plots provides insights into the intermolecular interactions within the crystalline structure. ADME analysis is to access the physicochemical properties, lipophilicity values, pharmacokinetic properties, liquid solubility data, medicinal chemistry and drug similarity data obtained for the ligand. Also, in the molecular docking study, the interaction between the studied compound structure and Tyrosine-protein kinase (SYK) is investigated. The selected protein (SYK) is chosen because it provides control and change of cell functions and plays an important role in the development of cancer and the spreads of cancerous cells to other regions directly or through blood and lymph vessels. In the biological activity analysis, the extracts prepared in solvent were tested against the microorganism Bacillus subtilis.
dc.description.sponsorshipOndokuz Mayimath;s University [PYO.FEN.1904.22.004]
dc.description.sponsorshipThis work was supported by Ondokuz May & imath;s University with the project number PYO.FEN.1904.22.004. The authors acknowledge to Scientific and Technological Research Application and Research Center, Sinop University, Turkey, for the use of the Bruker D8 QUEST diffractometer.
dc.identifier.doi10.1016/j.molstruc.2025.141717
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85219140662
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2025.141717
dc.identifier.urihttps://hdl.handle.net/11486/6304
dc.identifier.volume1334
dc.identifier.wosWOS:001439425900001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectX-ray
dc.subjectDFT
dc.subjectSpectroscopic analyses
dc.subjectAnticancer
dc.subjectMolecular docking
dc.subjectADME
dc.titleSynthesis, spectroscopic, X-ray diffraction, molecular modelling and ADME Studies of (E)-2-(((4-bromo-2-(trifluoromethyl)phenyl)imino) methyl)-6-methoxyphenol
dc.typeArticle

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