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

122 Citations (Scopus)

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
Pages (from-to)	368-374
Number of pages	7
Journal	Molecular Pharmaceutics
Volume	8
Issue number	2
DOIs	https://doi.org/10.1021/mp1002398
Publication status	Published - 4 Apr 2011
Externally published	Yes

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10.1021/mp1002398

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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.",

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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

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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 - adsorption

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KW - nanodiamond

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

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