Molecular structure, electronic properties and drug-likeness of xylazine by quantum methods and qsar analysis

Xylazine is an adrenergic alpha-2 agonist used as a sedative, analgesic and centrally acting muscle relaxant in veterinary medicine. In this study, the anaesthetic compound Xylazine was optimized in the electronic ground state using Density Functional Theory at B3LYP/6–311 + G (d, p) level. This study aims at revealing the various electro physical and chemical properties of Xylazine. This study will be useful for future research on the title compound. The stabilization energies and the electronic transitions were achieved with the aid of Natural Bond Orbital (NBO) analysis. The vibrational pattern of the molecule was characterized by FT-IR and FT-Raman spectra using Scaled Quantum Mechanical Force Field calculations. The presence of strong hydrogen bonding interactions was evidently revealed by the shifting of wavenumbers. NBO analysis reveals the stability of the molecule. Further, the strength of association between adrenergic receptor and Xylazine was predicted using a computer-based analysis of molecular modeling interaction techniques. A detailed molecular picture of this anesthetic compound and its interactions were obtained by modeling analysis, NBO analysis, IR, Raman and UV–Vis spectroscopy.