Spectroscopic, density functional theoretical study, molecular docking, and in vitro studies based on anticancer activity studies against A549 lung cancer cell line of diphenylhydantoin adsorbed on AuNPs surface
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 … Show more
“…The 5-FU molecule displays anticancer activity with the IC 50 value of 40.7 μg/mL, while the anticancer activity is found to increase in 5-FU loaded HMSNs (IC 50 = 31.3 μg/mL) and enhanced in PDA coated 5-FU loaded HMSNs (PdF4a) with the IC 50 value of 20.29 μg/mL. The above results show that drug loading in HMSN and PDA coating thereafter aids cellular uptake of the 5-FU drug of interest and allows targeted drug delivery [ 19 , 21 ]. Figure 11 Microscopic observations of In vitro cytotoxicity with free 5-FU, 5-FU loaded HMSN and PDA coated 5-FU loaded HMS solution.…”
Section: Resultsmentioning
confidence: 96%
“…Cultured cell lines were kept at 37 °C in a humidified 5% CO 2 incubator (Galaxy® 170 Eppendorf, Germany). The viability of cells was evaluated by direct observation of cells by an inverted phase-contrast microscope and followed by the MTT assay method [ [4] , [20] , [21] , [19] , [22] , [23] , [24] , [25] ].…”
“…The 5-FU molecule displays anticancer activity with the IC 50 value of 40.7 μg/mL, while the anticancer activity is found to increase in 5-FU loaded HMSNs (IC 50 = 31.3 μg/mL) and enhanced in PDA coated 5-FU loaded HMSNs (PdF4a) with the IC 50 value of 20.29 μg/mL. The above results show that drug loading in HMSN and PDA coating thereafter aids cellular uptake of the 5-FU drug of interest and allows targeted drug delivery [ 19 , 21 ]. Figure 11 Microscopic observations of In vitro cytotoxicity with free 5-FU, 5-FU loaded HMSN and PDA coated 5-FU loaded HMS solution.…”
Section: Resultsmentioning
confidence: 96%
“…Cultured cell lines were kept at 37 °C in a humidified 5% CO 2 incubator (Galaxy® 170 Eppendorf, Germany). The viability of cells was evaluated by direct observation of cells by an inverted phase-contrast microscope and followed by the MTT assay method [ [4] , [20] , [21] , [19] , [22] , [23] , [24] , [25] ].…”
Experimental and theoretical study was employed to study the adsorption of the diuretic drug, trichlormethiazide (TCM) molecule on AuNPs (TCMA). The stereoelectronic properties of the molecular structure of most stable conformers of TCM and TCMA were studied using DFT/B3LYP‐6‐311++G (d, p) together with LANL2DZ methodology. The Fourier transform Raman and Infrared spectra of TCM were recorded and analyzed. Quantum chemical calculations of TCM and TCMA molecules were used to evaluate the stability of the molecule, hyper‐conjugative interactions, electron delocalization, and binding interactions. The calculated and experimentally observed vibrational frequencies of the molecule were assigned and compared. The shifting and intensity enhancement of the CCl2 band manifests the back‐donation and conjugation effect, which are the result of the presence of nitrogen atom adjoining the dichloromethyl groups and the oxygen in the sulfur dioxide group attached among the amino group and the chlorophenyl ring, respectively, which enhances bioactivity. Anticancer activity was examined based on molecular docking analysis, and it was identified that TCM and TCMA molecules act as good inhibitors against lung cancer. SERS analysis and MTT assay confirmed the molecular docking analysis results.
Present investigation deals with the structural and pharmacokinetic properties of hydantoin‐based drug molecules such as phenytoin, mephenytoin, and ethotoin. Hydantoin‐based drugs are widely used as anticonvulsants in the treatment of epilepsy. In this study, optimized structures, and theoretical vibrational wavenumbers of phenytoin, mephenytoin, and ethotoin molecules were determined using Gaussian 09 program with density functional theory (DFT) and B3LYP/6‐311++G(d,p) basis set, vibration mode assignments were performed with the GAR2PED program, and the theoretical results were supported by FTIR and Raman spectroscopy. In addition, thermodynamic parameters, Mulliken charge values, HOMO‐LUMO, natural bond orbital, MEP, hyperpolarizability analyzes of hydantoin‐based molecules were performed. Docking analysis of all molecules with the GABA‐AT receptor, which has an important place in epilepsy studies, were also carried out. Then, the molecular dynamic (MD) simulations of the hydantoin‐based drugs‐GABA‐AT complexes were realized for 50 ns. ADMET profiles of all molecules were determined and presented by parameters of toxicity and drug‐likeness. Additionally, to determine the effects of hydantoin‐based drugs on glioblastoma cells, cytotoxic effects of phenytoin, mephenytoin, and ethotoin were evaluated on U‐87 Human glioblastoma cell line.
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