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Computational 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

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Abstract

Adsorption of the sorbic acid drug onto the surface of coronene/fullerene/fullerene like nanocages was investigated by theoretical 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 chemical 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’s ultraviolet (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 atomic contact energies and suitable for drug delivery.

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Authors and Affiliations

  1. Thushara, Neethinagar-64, Kollam, Kerala, 691021, India

    Y. Shyma Mary & Y. Sheena Mary

  2. Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, 34141, Republic of Korea

    Zakir Ullah

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  1. Y. Shyma Mary
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Shyma Mary, Y., Sheena Mary, Y. & Ullah, Z. Computational 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. J Clust Sci 33, 1809–1819 (2022). https://doi.org/10.1007/s10876-021-02106-4

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