Shyma Mary, Y. published the artcileComputational Study of Sorbic Acid Drug Adsorption onto Coronene/Fullerene/Fullerene-Like X12Y12 (X = Al, B and Y = N, P) Nanocages: DFT and Molecular Docking Investigations, Category: catalysis-chemistry, the publication is Journal of Cluster Science (2022), 33(4), 1809-1819, database is CAplus.
Adsorption of the sorbic acid drug onto the surface of coronene/fullerene/fullerene like nanocages was investigated by theor. calculations Our results showed that the sorbic acid drug connects the nanoclusters through oxygen and hydrogen atoms. Due to the adsorption of the sorbic acid drug, there are significant changes in chem. descriptors and nonlinear optical properties. Energy gap values of all nanocluster systems are reduced, resulting in enhance in the conductivity of systems except for fullerene. All complex¡äs UV visible wavenumber is blue-shifted and especially for coronene and fullerene complex, the values are very high. The enhancement for different functional group wavenumbers in the Raman spectrum indicates that it is possible to make a nanocage sensor for the detection of these compounds using surface-enhanced Raman scattering (SERS). Docking gives good values of at. contact energies and suitable for drug delivery.
Journal of Cluster Science published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C15H10O2, Category: catalysis-chemistry.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia