Evaluating the Drug Delivery Capacity of 3D Coordination Polymer for Anticancer Drugs

We synthesized {[Cd₂(dTMP)₂(4,4'-azpy)₂(H₂O)₂] ⋅ 3(O)}_n a novel three-dimensional metal nucleotide coordination polymer (CP-1). An assessment of the CP-1 binding affinity for anticancer drugs was conducted using molecular dynamic simulations. The virtual screening results depict that CP-1 has a lot of potential for encapsulating the anthracycline anticancer drug doxorubicin (DOX). It hasn′t yet been investigated how to accomplish high loading capacity, efficiency, and controlled release of DOX in dTMP-based 3D metal coordination polymers. Utilizing DOX as a drug model and our system as a drug-loading vehicle, we used UV-visible and circular dichroism titrations to examine the effects of its encapsulation and release. The mechanism of drug loading and release was investigated through pH-responsive behavior by adjusting the pH value to 8, 7, 6, and 5. The results indicate the CP-1 has a robust affinity for DOX at pH 7, which facilitates its loading on 3D porous coordination polymer. However, the maximum cumulative drug release of 87.11 % was observed at pH 5. The higher correlation coefficient (R²) was obtained at pH 5 with the Higuchi equation. It indicated that the drug released was primarily controlled with the diffusion mechanism. The CP-1 polymer‘s ability to encapsulate DOX while also permitting a possible controlled-release mechanism is confirmed by the combined insights from the experimental findings, energy graphs, RMSD analysis, and radius of gyration (Rg) data from MD simulations.