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

Jun Luo; Changxiong Huang; Zhenyu Liao; Xinyao Ma; Ting Si; Huan Chen; Zhen Li; Jun Fan

doi:10.1021/acs.nanolett.5c00617

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

Jun Luo (Co-first Author)
, Changxiong Huang (Co-first Author)
, Zhenyu Liao
, Xinyao Ma
, Ting Si
, Huan Chen
, Zhen Li^*
, Jun Fan^*

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

3 Citations (Scopus)

9 Downloads (CityUHK Scholars)

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 (ΔG = −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 ΔG ∝ 1/R², 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 ΔG, enabling bidirectional control. This curvature-material synergy bypasses efflux mechanisms, offering a tunable platform to combat drug resistance and enhance therapeutic precision. © 2025 American Chemical Society.

Original language	English
Pages (from-to)	7853-7859
Journal	Nano Letters
Volume	25
Issue number	19
Online published	5 May 2025
DOIs	https://doi.org/10.1021/acs.nanolett.5c00617
Publication status	Published - 14 May 2025

Funding

This work was supported by the Research Grants Council of Hong Kong (CityU 11305919, 11308620 and 7006111) and NSFC/RGC Joint Research Scheme N_CityU104/19. Hong Kong Research Grant Council Collaborative Research Fund: C1002-21G and C1017-22G. This research made use of the computing resources of the X-GPU cluster supported by the Hong Kong Research Grant Council Collaborative Research Fund: C6021-19EF.

Research Keywords

boron nitride
curvature
graphene
molecular dynamics simulations
nanocone
unidirectional drug delivery

Publisher's Copyright Statement

This full text is made available under CC-BY 4.0. https://creativecommons.org/licenses/by/4.0/
COPYRIGHT TERMS OF DEPOSITED POSTPRINT FILE: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Nano Letters, copyright © 2025 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.nanolett.5c00617.

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RGC-funded

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title = "Unidirectional Drug Delivery and Responsive Release Guided by Nanofunnel-Shaped Heterojunction",

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 (ΔG = −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 ΔG ∝ 1/R2, 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 {\AA}) or decreasing the cone angle (180-60°) can flip ΔG, enabling bidirectional control. This curvature-material synergy bypasses efflux mechanisms, offering a tunable platform to combat drug resistance and enhance therapeutic precision. {\textcopyright} 2025 American Chemical Society.",

keywords = "boron nitride, curvature, graphene, molecular dynamics simulations, nanocone, unidirectional drug delivery",

author = "Jun Luo and Changxiong Huang and Zhenyu Liao and Xinyao Ma and Ting Si and Huan Chen and Zhen Li and Jun Fan",

year = "2025",

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T1 - Unidirectional Drug Delivery and Responsive Release Guided by Nanofunnel-Shaped Heterojunction

AU - Luo, Jun

AU - Huang, Changxiong

AU - Liao, Zhenyu

AU - Ma, Xinyao

AU - Si, Ting

AU - Chen, Huan

AU - Li, Zhen

AU - Fan, Jun

PY - 2025/5/14

Y1 - 2025/5/14

N2 - 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 (ΔG = −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 ΔG ∝ 1/R2, 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 ΔG, enabling bidirectional control. This curvature-material synergy bypasses efflux mechanisms, offering a tunable platform to combat drug resistance and enhance therapeutic precision. © 2025 American Chemical Society.

AB - 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 (ΔG = −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 ΔG ∝ 1/R2, 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 ΔG, enabling bidirectional control. This curvature-material synergy bypasses efflux mechanisms, offering a tunable platform to combat drug resistance and enhance therapeutic precision. © 2025 American Chemical Society.

KW - boron nitride

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KW - nanocone

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ER -

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

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GRF: Molecular Dynamics Simulation on Protein Sequencing by Graphene Nanoslit Sensor

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

Abstract

Funding

Research Keywords

Publisher's Copyright Statement

RGC Funding Information

Access Output

Other Access Options

Permanent Link

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CRF: Fundamental Study Towards Real Spider Dragline Silk Performance Through Artificial Innovative Approach

CRF: Aqueous Zn-based Batteries with Ultimate Safety and High Energy Density for Large Scale Energy Storage System

GRF: Molecular Dynamics Simulation on Protein Sequencing by Graphene Nanoslit Sensor

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