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

Abstract We synthesized {[Cd 2 (dTMP) 2 (4,4'‐azpy) 2 (H 2 O) 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 (R 2 ) 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.