A DFT investigation of the adsorption mechanism of paclitaxel on functionalized graphene oxide for enhanced drug delivery.

Sci Rep · 2025 · PMC12015527 · PMID 40263566

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a clear trendno p-value reported

The adsorption energy calculations revealed a clear trend in binding affinities: PTX exhibited the strongest binding with rGO functionalized with sulfonic groups, yielding adsorption energies of -2.09 eV (PBE) and − 2.27 eV (B3LYP).

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