Atomistic simulation and measurement of pH dependent cancer therapeutic interactions with nanodiamond carrier

Ashfaq Adnan; Robert Lam; Hanning Chen; Jessica Lee; Daniel J. Schaffer; Amanda S. Barnard; George C. Schatz; Dean Ho; Wing Kam Liu

doi:10.1021/mp1002398

Atomistic simulation and measurement of pH dependent cancer therapeutic interactions with nanodiamond carrier

Ashfaq Adnan, Robert Lam, Hanning Chen, Jessica Lee, Daniel J. Schaffer, Amanda S. Barnard, George C. Schatz, Dean Ho, Wing Kam Liu

Research output: Contribution to journal › Article › peer-review

121 Scopus citations

Abstract

In this work, we have combined constant-pH molecular dynamics simulations and experiments to provide a quantitative analysis of pH dependent interactions between doxorubicin hydrochloride (DOX) cancer therapeutic and faceted nanodiamond (ND) nanoparticle carriers. Our study suggests that when a mixture of faceted ND and DOX is dissolved in a solvent, the pH of this solvent plays a controlling role in the adsorption of DOX molecules on the ND. We find that the binding of DOX molecules on ND occurs only at high pH and requires at least ∼10% of ND surface area to be fully titrated for binding to occur. As such, this study reveals important mechanistic insight underlying an ND-based pH-controlled therapeutic platform.

Original language	English (US)
Pages (from-to)	368-374
Number of pages	7
Journal	Molecular Pharmaceutics
Volume	8
Issue number	2
DOIs	https://doi.org/10.1021/mp1002398
State	Published - Apr 4 2011

Funding

Keywords

CpHMD
adsorption
doxorubicine
drug delivery
nanodiamond

ASJC Scopus subject areas

Drug Discovery
Molecular Medicine
Pharmaceutical Science

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1021/mp1002398

Cite this

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title = "Atomistic simulation and measurement of pH dependent cancer therapeutic interactions with nanodiamond carrier",

abstract = "In this work, we have combined constant-pH molecular dynamics simulations and experiments to provide a quantitative analysis of pH dependent interactions between doxorubicin hydrochloride (DOX) cancer therapeutic and faceted nanodiamond (ND) nanoparticle carriers. Our study suggests that when a mixture of faceted ND and DOX is dissolved in a solvent, the pH of this solvent plays a controlling role in the adsorption of DOX molecules on the ND. We find that the binding of DOX molecules on ND occurs only at high pH and requires at least ∼10% of ND surface area to be fully titrated for binding to occur. As such, this study reveals important mechanistic insight underlying an ND-based pH-controlled therapeutic platform.",

keywords = "CpHMD, adsorption, doxorubicine, drug delivery, nanodiamond",

author = "Ashfaq Adnan and Robert Lam and Hanning Chen and Jessica Lee and Schaffer, {Daniel J.} and Barnard, {Amanda S.} and Schatz, {George C.} and Dean Ho and Liu, {Wing Kam}",

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doi = "10.1021/mp1002398",

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T1 - Atomistic simulation and measurement of pH dependent cancer therapeutic interactions with nanodiamond carrier

AU - Adnan, Ashfaq

AU - Lam, Robert

AU - Chen, Hanning

AU - Lee, Jessica

AU - Schaffer, Daniel J.

AU - Barnard, Amanda S.

AU - Schatz, George C.

AU - Ho, Dean

AU - Liu, Wing Kam

PY - 2011/4/4

Y1 - 2011/4/4

N2 - In this work, we have combined constant-pH molecular dynamics simulations and experiments to provide a quantitative analysis of pH dependent interactions between doxorubicin hydrochloride (DOX) cancer therapeutic and faceted nanodiamond (ND) nanoparticle carriers. Our study suggests that when a mixture of faceted ND and DOX is dissolved in a solvent, the pH of this solvent plays a controlling role in the adsorption of DOX molecules on the ND. We find that the binding of DOX molecules on ND occurs only at high pH and requires at least ∼10% of ND surface area to be fully titrated for binding to occur. As such, this study reveals important mechanistic insight underlying an ND-based pH-controlled therapeutic platform.

AB - In this work, we have combined constant-pH molecular dynamics simulations and experiments to provide a quantitative analysis of pH dependent interactions between doxorubicin hydrochloride (DOX) cancer therapeutic and faceted nanodiamond (ND) nanoparticle carriers. Our study suggests that when a mixture of faceted ND and DOX is dissolved in a solvent, the pH of this solvent plays a controlling role in the adsorption of DOX molecules on the ND. We find that the binding of DOX molecules on ND occurs only at high pH and requires at least ∼10% of ND surface area to be fully titrated for binding to occur. As such, this study reveals important mechanistic insight underlying an ND-based pH-controlled therapeutic platform.

KW - CpHMD

KW - adsorption

KW - doxorubicine

KW - drug delivery

KW - nanodiamond

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Atomistic simulation and measurement of pH dependent cancer therapeutic interactions with nanodiamond carrier

Abstract

Funding

Keywords

ASJC Scopus subject areas

UN SDGs

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