Synthesis, vibrational Depictions, IRI interpretations and docking research on coordination metal complex Diaqua aspartato zinc (II) monohydrate using DFT approach

In this study, the anti-viral metal coordination complex Diaqua aspartato zinc (II) Monohydrate (DAZM) was grown and its functional outcomes were depicted using Infrared and Raman spectra. For the computational calculations, the Gaussian software package with the B3LYP functional method was implemented to find the optimised parameters of DAZM and correlated them with the experimental data. With the aid of the SQM method, scaled wavenumbers for all the modes of vibration have been deliberated from the PED results. The donor-acceptor interactions were studied to inspect the molecular stability and bond strength. HOMO, LUMO and ESP analyses were done using DFT, whereas, the absorption band in the UV-vis spectrum was predicted and compared with the experimental data. The interactions obtained in the coordination compound were investigated through NCI, DORI and IRI analyses. The docking parameters were studied with SARS-CoV-2 spike glycoproteins and the minimum binding energy was calculated. With the aid of Lipinski's rule, drug likeness test was done for the DAZM molecule and using the ADMET contour the molecule is suggested as a part of medications. (C) 2022 Elsevier B.V. All rights reserved.