Unidirectional Drug Delivery and Responsive Release Guided by Nanofunnel-Shaped Heterojunction.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 40323291.
- Also identified by DOI 10.1021/acs.nanolett.5c00617 and PMC identifier 12713770.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
Abstract
Drug resistance often involves preventing drug entry or expelling drugs from cells, severely affecting the therapeutic effect. We propose nanofunnel-shaped devices by pairing truncated graphene/boron nitride nanocones and nanotubes using curvature gradients and material properties to modulate energy barriers for unidirectional drug delivery. Molecular dynamics simulations demonstrate spontaneous delivery across models (Δ<i>G</i> = -14.14 to -27.87 kcal·mol<sup>-1</sup> for C<sub>∨</sub>-C<sub>||</sub>, BN<sub>∨</sub>-BN<sub>||</sub>, C<sub>∨</sub>-BN<sub>||</sub>). The potential of mean force calculations reveal energy barriers scale as Δ<i>G</i> ∝ 1/<i>R</i><sup>2</sup>, with BN nanotubes showing 20-30% higher barriers (e.g., -19.63 vs -14.14 kcal·mol<sup>-1</sup> for graphene) due to stronger van der Waals interactions. In the BN<sub>∨</sub>-C<sub>||</sub> model, increasing the tube radius (9.59 to 20.34 Å) or decreasing the cone angle (180-60°) can flip Δ<i>G</i>, enabling bidirectional control. This curvature-material synergy bypasses efflux mechanisms, offering a tunable platform to combat drug resistance and enhance therapeutic precision.
Medical subject headings
- Graphite
- Drug Delivery Systems
- Boron Compounds
- Nanotubes