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

Abstract

Xanthines 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, drug-likeness, ADME, and toxicity parameters were calculated to reveal the biological potential of the compounds.