Abstract
The optimized geometry, FT-Raman, FT-IR, surface-enhanced Raman scattering, UV-Vis spectra, frontier molecular orbital analysis, molecular electrostatic potential analysis, and local and global reactivity descriptors of diphenylhydantoin (DPH) and diphenylhydantoin@AuNPs (DPHA) molecule have been investigated with the help of density functional theory method (B3LYP/6-31++G [d,p] together with LANL2DZ) and was compared and analyzed with the corresponding experimental data in order to identify their structural and bonding features responsible for their bioactivity. In-silico (molecular docking) biological activity screening of the molecules together with the in-vitro (SERS and MTT assay) analysis confirms the anticancer activity of DPH and DPHA molecules. The results of the structure-activity studies and bioactivity studies signify that the DPHA molecule is more active than the DPH molecule against lung cancer.
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