Spectroscopic investigation, molecular interactions and molecular docking studies on 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

Vibrational spectroscopy is an essential tool for the structural investigation of the organic molecules. Benzodiazepines and their polycyclic derivatives are chief class of bioactive compounds. They are frequently used as anticonvulsant, hypnotic, analgesic, anti-inflammatory and anti depressive agents. The alprazolam is a derivative of benzodiazepine. The IUPAC name of alprazolam is 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine. Its molecular formula is C17H13ClN4. Theoretical calculations are used to analyse the vibrational frequencies of alprazolam. The Fourier Transform infrared spectrum of the compound is recorded between 400–4000 cm−1 in solid phase. The electronic properties like HOMO and LUMO energies are determined. Mulliken charges of the sample are determined along with NBO charges. The 13C and 1H NMR chemical shifts are calculated and compared with experimental values. Chemical shifts are reported in parts per million relative to tretramethylsilane. To study the biological activity of the investigation molecule, molecular docking (ligand-protein) stimulations are performed using the web server SWISSDOCK. The full fitness score, binding energy, delta G and hydrogen bond lengths values are determined.

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