Work

Unidirectional Drug Delivery and Responsive Release Guided by Nanofunnel-Shaped Heterojunction

Year: 2025

Type: article

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 G = −14.14 to −27.87 kcal·mol –1 for C ∨ -C ||, BN ∨ -BN ||, C ∨ -BN || ). The potential of mean force calculations reveal energy barriers scale as Δ G ∝ 1/ R 2, with BN nanotubes showing 20–30% higher barriers (e.g., −19.63 vs −14.14 kcal·mol –1 for graphene) due to stronger van der Waals interactions. In the BN ∨ -C || model, increasing the tube radius (9.59 to 20.34 Å) or decreasing the cone angle (180–60°) can flip Δ G, enabling bidirectional control. This curvature–material synergy bypasses efflux mechanisms, offering a tunable platform to combat drug resistance and enhance therapeutic precision.

Source: Nano Letters

DOI: 10.1021/acs.nanolett.5c00617