Spectroscopic, density functional theoretical study, molecular docking, andin vitrostudies based on anticancer activity studies againstA549lung cancer cell line of diphenylhydantoin adsorbed onAuNPssurface

• DOI: 10.1002/jmr.2916
• Publication Date: 2021-06-18T12:03:26Z
• Authors: V. Shyni; D. R. Leenaraj; Reena Ittyachan; Lynnette Joseph; D. Sajan
• Keywords: Models, Molecular; Voltage-Gated Sodium Channel Blockers; Lung Neoplasms; Metal Nanoparticles; Antineoplastic Agents; 02 engineering and technology; In Vitro Techniques; Spectrum Analysis, Raman; 01 natural sciences; 3. Good health; 0104 chemical sciences; Molecular Docking Simulation; A549 Cells; Phenytoin; Spectroscopy, Fourier Transform Infrared; Humans; Quantum Theory; Thermodynamics; Spectrophotometry, Ultraviolet; Gold; 0210 nano-technology

AbstractThe 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 thein‐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.