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

Area of Science:

• Materials Science
• Nanotechnology
• Computational Chemistry

Background:

• Drug resistance, characterized by impaired drug entry or efflux, significantly reduces therapeutic efficacy.
• Developing strategies to overcome drug resistance is crucial for improving patient outcomes.

Purpose of the Study:

• To design and investigate nanofunnel-shaped devices for controlled, unidirectional drug delivery.
• To modulate energy barriers for drug transport using curvature gradients and material properties.

Main Methods:

• Utilized molecular dynamics simulations to model drug transport through paired nanocone and nanotube structures.
• Employed potential of mean force calculations to determine energy barriers for drug delivery.
• Investigated the influence of structural parameters (radius, cone angle) and material properties (graphene, boron nitride) on transport dynamics.

Main Results:

• Demonstrated spontaneous drug delivery across various nanofunnel models with significant binding free energies (ΔG = -14.14 to -27.87 kcal·mol^-1).
• Observed energy barriers scaling with ΔG ∝ 1/R², with boron nitride nanotubes exhibiting higher barriers due to stronger van der Waals interactions.
• Showcased bidirectional transport control by tuning tube radius and cone angle in specific material combinations (BN_∨-C_||).

Conclusions:

• The proposed nanofunnel devices offer a tunable platform to bypass drug efflux mechanisms and combat drug resistance.
• Synergistic control of curvature and material properties enables precise modulation of energy barriers for targeted drug delivery.
• This approach holds promise for enhancing therapeutic precision in the face of multidrug resistance.