Abstract
Abstract The potential energy surface scan of the Irgacure-2959 molecule was performed and most stable molecular structure of the molecule was predicted. FT-IR and FT-Raman spectra of the molecule were recorded. The calculated and observed wavenumbers were assigned. The UV-Vis spectrum of the molecule shows the possible electronic transitions of the molecule. The frontier molecular orbitals analysis indicates chemical reactivity and bioactivity of the molecule. The molecular electrostatic potential surface reveals the electrophilic and nucleophilic reactive sites of the molecule. The heat capacity, entropy and enthalpy values of the molecule were calculated in the temperature range from 50 to 500 K. The natural bond orbital analysis authenticates the stability of the molecule. Moreover, the molecular docking analysis reveals that the title molecule can act as a potent inhibitor against the acetylcholinesterase enzyme. Hence, the present investigation paves the way for developing effective drugs in the treatment of Alzheimer's disease.
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