Green synthesis, Single‐Crystal X‐RD, Hirshfeld Analysis and Anti‐Covid‐19 Molecular Docking Investigation of Symmetrical Azines

Abstract

AbstractThe 1,2‐bis(3,4‐dimethoxybenzylidene)hydrazine (VAHD) and 1,2‐bis(3‐methoxy‐4‐hydroxybenzylidene)hydrazine (VNHD) are synthesised in a solvent free and catalyst free by greener method (MW). Both the compounds are characterized by FT‐IR,1H NMR and 13C NMR spectral studies. Single crystal XRD analysis provides more information on the structure of the compounds VAHD and VNHD. The energy gap (Eg), frontier orbital energies (EHOMO, ELUMO) and reactivity parameters like chemical hardness and global hardness andMulliken charges are calculated using density functional theory with B3LYP/6‐311++G(d,p) basis set. The experimental and theoretical calculated IR frequencies and NMR chemical shifts values are compared by DFT method. Hirshfeld surface analysis was conducted to study structure and molecular properties. Molecular docking of symmetrical azine at the active sites of SARS‐COVID receptors was investigated. Furthermore, the swissADME online application was used to analyse the physicochemical and pharmacokinetic features of the compounds (VAHD and VNHD).