Synthesis, spectroscopic analysis, quantum chemical calculations and in silico biological activity studies of a new series of 8-aryl xanthine
Küçük Resim Yok
Tarih
2024
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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, druglikeness, ADME, and toxicity parameters were calculated to reveal the biological potential of the compounds.
Açıklama
Anahtar Kelimeler
Xanthines, Chemical synthesis, Quantum chemical calculations, In silico ADME-T prediction
Kaynak
Journal of Molecular Structure
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
1302
