Synthesis, spectroscopic analysis, quantum chemical calculations and in silico biological activity studies of a new series of 8-aryl xanthine

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dc.authorid0000-0003-1561-7954
dc.authorid0000-0003-3276-1413
dc.contributor.authorBilkan, Mustafa Tugfan
dc.contributor.authorNajeeb, Hamsa Abdullah
dc.contributor.authorPoslu, Ayse Halic
dc.contributor.authorBilkan, Cigdem
dc.contributor.authorKoz, Gamze
dc.date.accessioned2026-02-08T15:15:23Z
dc.date.available2026-02-08T15:15:23Z
dc.date.issued2024
dc.departmentBursa Teknik Üniversitesi
dc.description.abstractXanthines and its derivatives are important bronchodilator agents in treating asthma and bronchitis. In this work, four new 8 -aryl xanthine derivatives were synthesized and characterized using spectroscopic techniques (FT-IR, NMR) and elemental analysis. Density Functional Theory (DFT) approach is a reliable way to predict the physicochemical and biological properties of the structures. Investigations on the molecular structure, electronic and vibrational characteristics, UV -visible absorption bands, molecular electrostatic potential maps, and frontier molecular orbital analysis of 8 -aryl xanthines were performed using DFT/B3LYP level of theory with 6-311++G (d,p) basis set. The theoretical data and experimental observations were in good agreement. In addition, druglikeness, ADME, and toxicity parameters were calculated to reveal the biological potential of the compounds.
dc.description.sponsorshipBursa Technical University, Scientific Research Fund [220Y023]
dc.description.sponsorshipBursa Technical University, Scientific Research Fund is gratefully acknowledged for financial support (Project No: 220Y023) .
dc.identifier.doi10.1016/j.molstruc.2024.137485
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85182902436
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2024.137485
dc.identifier.urihttps://hdl.handle.net/20.500.12885/5753
dc.identifier.volume1302
dc.identifier.wosWOS:001154628000001
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.snmzWOS_KA_20260207
dc.subjectXanthines
dc.subjectChemical synthesis
dc.subjectQuantum chemical calculations
dc.subjectIn silico ADME-T prediction
dc.titleSynthesis, spectroscopic analysis, quantum chemical calculations and in silico biological activity studies of a new series of 8-aryl xanthine
dc.typeArticle

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