Zn-IMP 3D Coordination Polymers for Drug Delivery: Crystal Structure and Computational Studies

Area of Science:

• Materials Science
• Medicinal Chemistry
• Nanotechnology

Background:

• Coordination polymers (CPs) are increasingly explored for medical applications due to their potential for biosafety and environmental friendliness.
• Developing novel CPs as drug carriers requires understanding their structural, binding, and release characteristics.

Purpose of the Study:

• To engineer two novel 3D coordination polymers using zinc-inosine-5'-monophosphate (Zn-IMP) and bpe/azpy linkers as potential drug carriers for hydroxyurea (HU).
• To evaluate and compare the drug delivery capabilities, binding affinities, and pH-responsive release profiles of the synthesized CPs.

Main Methods:

• Crystal structure characterization using SCXRD, PXRD, solid-state CD, FTIR, and TGA.
• Solution phase studies (UV-vis, CD) to analyze mechanistic pathways and chirality.
• Computational evaluation including molecular docking and multi-pH molecular dynamics (MD) simulations.

Main Results:

• Synthesized 3D CPs with a P21 space group and chiral distorted tetrahedral geometry.
• CP-1 exhibited stronger binding affinity (ΔG = -10.87 ± 0.12 kcal·mol⁻¹) for HU than CP-2 (ΔG = -7.59 ± 0.26 kcal·mol⁻¹) at normal and basic pH.
• CP-1 showed a more compact cavity and significant pH-responsive drug release in acidic conditions, indicating targeted delivery potential.

Conclusions:

• CP-1 is a promising candidate for targeted hydroxyurea drug delivery due to its strong binding, structural stability, and enhanced pH-responsive release.
• CP-2 may function as a complementary carrier with weaker binding and faster release properties.