Unveiling the mechanism of dodecylphosphorylcholine as an extremely promising drug delivery system: From self-assembly clusters to drug encapsulation pathways
Qijiang Shu, Linjing Yang, Li Li, Zedong Lin, Pengru Huang
TL;DR
This study explores how dodecylphosphorylcholine can help deliver doxorubicin more effectively by forming molecular clusters that encapsulate the drug.
Contribution
The first combined quantum and molecular simulation study of DPC-DOX interactions reveals molecular-level drug encapsulation mechanisms.
Findings
DPC molecules self-assemble into clusters via van der Waals attraction, forming drug-loading conformations.
DPC-DOX interactions occur at ~0.5 nm distances, driven by electrostatic and van der Waals forces.
DPC-DOX clusters dynamically stabilize within 70 ns simulations, suggesting effective drug encapsulation.
Abstract
Significant progress has been achieved in cancer treatment with Doxorubicin (DOX), yet its low toxicity and poor bioavailability have long troubled scientists. Dodecylphosphorylcholine (DPC), as a candidate material for drug delivery systems (DDS), holds promise in assisting DOX to overcome its application bottleneck. In this study, employing a combination of quantum chemical calculations and molecular simulations, we delve into the dynamic processes of the interaction between DPC and DOX molecules for the first time. The results indicate that, under the synergistic effect where electrostatic repulsion plays a minor role and van der Waals attraction predominates, the end (containing choline group) of DPC molecules aggregate, self-assembling into multiple molecular clusters. There is a notable presence of electrostatic attraction and van der Waals attraction between DPC and DOX, which…
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Taxonomy
TopicsSupramolecular Chemistry and Complexes · Crystallography and molecular interactions · Molecular spectroscopy and chirality