Structural, electronic properties (different solvents), chemical reactivity, ELF, LOL, spectroscopic insights, molecular docking and in vitro anticancer activity studies on methyl (4-nitro-1-imidazolyl)acetate

Abstract

The theoretical and experimental investigations have been performed on the header composite Methyl (4-nitro-1-imidazolyl)acetate (M4NIA). The theoretical calculations were performed by employing the Density Functional Theory (D F T) technique. Potential energy scan (PES) analysis and the theoretical geometrical parameters were assessed and compared with related recorded values. Further, the computed maximum wavelength (λ) absorbance and the bandgap energy of M4NIA were obtained for various solvents were performed using the TD-DFT/MO62X method and related with recorded value. The molecular reactivity analyses and Electrostaticpotential (ESP) map with surface area map and electron excitation investigations for different solvents were evaluated. Besides, atomic charge distribution analysis and topological analyses were discussed. The vibrational assignments were accomplished on the PED of individual vibrational modes and compared with experimental values. The docking studies were considered to investigate the interactions between the ligand (M4NIA) with suitable protein targets, which designates that M4NIA can act as a novel inhibitor of anticancer agents. Also, in vitro (MTT assay) has been subjected to inspect the anticancer activity of M4NIA towards human cancer cell lines. Hence, the present investigations indicate that M4NIA could be regarded as a potential anticancer lead compound.