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Theoretical study on the interactions of Anemopsis californica compounds with graphene monolayers: A DFT perspective

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Abstract

The interaction of biomolecules with carbon-based nanostructure, like graphene, has a wide range of applications like biosensing, drug delivery, and diagnostics. Anemopsis californica, Mexico endemic plant, has gained attention because its extract has been used as an adjuvant in the treatment of pain, inflammation, and infection, and its antimicrobial, anticancer, and antioxidant properties. These characteristics added to the mechanical and chemical resistance of graphene suggesting that bionanocomposite has various potential applications. It provides a comprehensive theoretical study of the absorption of representative compounds of A. californica extract (elemicin, methyl eugenol, and piperitone) over the surface of graphene. The nature of interactions are determined based on Density Functional Theory methods using the base and method B3LYP/6-31G(d,p). The results obtained from the energy minimizations as well as the determination of the MEP and HOMO–LUMO molecular orbitals determine the adsorption on graphene through energetically favorable and stable interactions.

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The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Acknowledgments

This research was financial supported by CONACYT Grant No. 280518 and Grant A1-S-34533. The authors are grateful for the computing time granted by the LANCAD and CONACYT in the Supercomputer Hybrid Cluster “Xiuhcoatl” at General Coordination of Information and Communications Technologies (CGSTIC) of Cinvestav México http://clusterhibrido.cinvestav.mx/.

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Authors and Affiliations

  1. Facultad de Química. Programa de Doctorado en Ciencia de Materiales, Universidad Autónoma del Estado de México, Paseo Colón Esq. Paseo Tollocan S/N, CP 50120, Toluca, Mexico, Mexico

    R. D. Ávila-Avilés

  2. Centro Conjunto de Investigación en Química Sustentable (CCIQS), UAEM-UNAM, Km 14.5 Toluca-Atlacomulco Road, CP 50200, Toluca, Estado de México, Mexico

    A. R. Vilchis-Nestor

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  1. R. D. Ávila-Avilés
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Ávila-Avilés, R.D., Vilchis-Nestor, A.R. Theoretical study on the interactions of Anemopsis californica compounds with graphene monolayers: A DFT perspective. MRS Advances 8, 95–102 (2023). https://doi.org/10.1557/s43580-023-00504-6

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