DefinePK

Abstract

Background:   Amitriptyline is specifically recommended for the treatment of anxiety that is associated with depression. Since 1950, authorities have authorized its use for the treatment of severe mood disorders. One of amitriptyline's main antidepressant properties is its ability to block the central nervous system's serotonin and norepinephrine absorption. Methods:  In this study, we computed the quantum computation data for amitriptyline (AMT) using density function theory (DFT) and molecular docking techniques. We evaluated the shifts in H-NMR and  13 C-NMR using the GIAO approach and compared the obtained results with the experimental spectra. We conducted molecular docking, using two receptors to identify the most optimal interactions between ligands and proteins. Results:   The study showed that the geometrical parameters (bond lengths, angles, and torsion angles) from DFT were very close to the experimental data, with an average discrepancy of 0.01 Å to 0.03 Å. We obtained comparable experimental and theoretical spectroscopic data. We performed molecular docking investigations on the 4IB4 and 8IRV proteins. Conclusion:  This study investigates the properties of AMT at the quantum mechanical level. This paper meticulously investigates several significant parameters, comparing calculated spectroscopic results (UV, FTIR, HNMR, and CNMR) to experimental data. This study demonstrates the specified molecule's non-linear optical properties. When docking the molecule with the two proteins, we calculate the binding energy to be -8.9 and -9.6 kcal/mol, indicating that the compound merits further investigation for its medicinal applications. Keywords:   Amitriptyline; Density function theory; Molecular docking; MEP; ELF