Atomistic Simulation and Measurement of pH Dependent Cancer Therapeutic Interactions with Nanodiamond Carrier

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

来源：Molecular Pharmaceutics, 2011, 8(2): 368-374.

DOI：10.1021/mp1002398

• nanodiamond
• CpHMD
• doxorubicine
• adsorption
• drug delivery

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 similar to 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.

• 出版日期2011-4
• 单位CSIRO; 西北大学