Bilkan, Mustafa TugfanNajeeb, Hamsa AbdullahPoslu, Ayse HalicBilkan, CigdemKoz, Gamze2026-02-082026-02-0820240022-28601872-8014https://doi.org/10.1016/j.molstruc.2024.137485https://hdl.handle.net/20.500.12885/5753Xanthines 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.eninfo:eu-repo/semantics/closedAccessXanthinesChemical synthesisQuantum chemical calculationsIn silico ADME-T predictionArticle10.1016/j.molstruc.2024.1374851302WOS:0011546280000012-s2.0-85182902436Q2Q1