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Abstract
Atropine was characterized by FT-IR, FT-Raman and Ultraviolet–Visible spectroscopic techniques. Optimization of molecular structure is accomplished with the support of density functional theory calculations. Vibrational spectral investigation exposes candid evidence for the influence of charge transfer on molecule activity. Experimental UV–Visible spectrum has been compared with the predicted electronic absorption spectrum obtained from TD-DFT estimations. For electronic absorption, along with IR and Raman spectra, high compactness is observed with the predicted and experimental results. Molecular docking of Atropine with target proteins admits its anticancer activity.
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