A comprehensive investigation on one-pot synthesis of imidazole derivatives: quantum computational analysis, molecular docking, molecular dynamics simulations and antiviral activity against SARS-CoV-2

New derivatives of 4-(2-(2-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4,5-diphenyl-1H-imidazol-1-yl)ethyl)morpholine (DDIM) have been successfully synthesised and characterised using spectral methods such as FT-IR, 1H NMR, and 13C NMR. Density functional theory (DFT) with the B3LYP/6-311G (d, p) level of theory was used to determine optimised bond parameters and single crystal XRD investigations confirmed the structure of DDIM. The results of single crystal XRD measurements aligned well with the optimised geometrical parameters from DFT calculations. Frontier molecular orbital computations provided insights into the molecule's stability, chemical reactivity and charge transfer. Atomic charges were determined using mulliken population analysis. The molecular electrostatic potential (MEP) mapped to electron density surfaces identified potential reactive sites. This molecule shows promise as a potential NLO material due to its high μβ0 value. Binding affinities were determined via molecular docking against the COVID-19 major protease (Mpro: 6WCF/6Y84/6LU7). A 100 ns molecular dynamics simulation under in silico physiological conditions confirmed the stability of the complex structure formed with the COVID-19 protein, revealing a stable conformation and binding pattern in an imidazole derivative environment. Additionally, in-silico analysis predicted favourable to moderate anti-viral activity and anticipated the compound's absorption, distribution, metabolism, excretion, and toxicity (ADMET) profiles.