DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects.

Using density functional theory, the adsorption of valproic acid onto the surface of fullerene-like nanocages was investigated. Valproic acid interacts with the nanocages through the carboxylic group with energies of - 144.14, - 109.71, - 105.22, and - 84.96 kcal/mol. The frontier molecular orbital (FMO) energy levels were considerably altered upon adsorption, resulting in a reduction in energy gap and increase in electrical conductivity. This suggests that nanocages could be used as sensors as well as options for drug administration in biological systems. Solvation effects in water are also reported. © 2022. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.

Citation

Jamelah S Al-Otaibi, Y Sheena Mary, Y Shyma Mary. DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects. Journal of molecular modeling. 2022 Mar 23;28(4):98

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PMID: 35322870

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