Synthesis and DFT computations on structural, electronic and vibrational spectra, RDG analysis and molecular docking of novel Anti COVID-19 molecule 3, 5 Dimethyl Pyrazolium 3, 5 Dichloro Salicylate

Abstract

Prospective Anti-viral compound 3, 5 Dimethyl Pyrazolium 3, 5 Dichloro Salicylate (DPDS) was synthesized and characterized using FT-IR, FT-Raman, UV and NMR spectra. To escort the experimental results, computational methods were performed using B3LYP with 6-311G (d, p) basis set expending Gaussian09w package to attain geometry of the molecule. Vibrational assignments for all the vibrational modes have been made of PED results obtained from SQM method. On contrary, FMO analysis, global chemical reactivity descriptors, Aromaticity and Natural charge analysis were studied. Molecular stability and bond strength have been inquired by executing NBO analysis. Topological features of DPDS were intended by MEP, ELF and LOL maps. UV–vis spectrum was predicted by TD-DFT method in gaseous phase and compared with the experimental spectrum for displaying the involved electronic transitions in the compound. The interactions within the DPDS molecule were investigated via RDG analysis. Molecular docking was performed with SARS-CoV-2 proteins and docking parameters were obtained. Drug likeness was carried out based on Lipinski's rule of five and the ADMET factors were also predicted.