What question did this study set out to answer?

The study investigates the use of carbon nitride nanosheets as carriers for hydroxyurea and mesalamine to improve drug delivery efficiency.

May 16, 2026

Carbon Nitride Covalent Organic Frameworks With Wide Porosity as Potential Drug Carrier Surfaces

Key Points

The study investigates the use of carbon nitride nanosheets as carriers for hydroxyurea and mesalamine to improve drug delivery efficiency.
Evaluated drug adsorption on carbon nitride using multiple theoretical approaches.
Conducted molecular dynamics simulations to assess binding and release behaviors of the drugs.
Analyzed electronic properties using frontier molecular orbital theory.
Mesalamine exhibited stronger adsorption on carbon nitride with an interaction energy of -28.33 kcal/mol compared to hydroxyurea at -23.39 kcal/mol.
Molecular dynamics simulations showed a moderate free energy barrier of ∼15–16 kJ/mol for the controlled release of mesalamine.
The analyses indicated significant charge transfer and stabilization through van der Waals interactions.

Abstract

ABSTRACT The targeted drug delivery system (TDDS) offers an advanced therapeutic strategy by improving drug efficiency, adsorption, and safety. In this study, the carbon nitride (C 4 N) nanosheet was evaluated as a potential carrier for hydroxyurea (HU) and mesalamine (MES). The adsorption characteristics of both drugs on the C 4 N surface were investigated using non‐covalent interaction (NCI), quantum theory of atoms in molecules (QTAIM), electron density difference (EDD), natural bond orbital (NBO), and frontier molecular orbital (FMO) approaches. MES exhibited slightly stronger adsorption on C 4 N than HU, with BSSE‐corrected interaction energies of −23.39 kcal/mol for HU@C 4 N and −28.33 kcal/mol for MES@C 4 N. NCI and QTAIM analyses indicate that van der Waals interactions play a key role in stabilizing both complexes. NBO and EDD reveal significant charge transfer, while FMO analysis shows a larger HOMO–LUMO gap for MES@C 4 N, suggesting enhanced electronic stability. Additionally, dipole moment variations, pH‐dependent behavior, and molecular dynamics simulations also support the stable binding and controlled release of MES. Steered molecular dynamics (SMD) and umbrella sampling reveal a controlled detachment of MES with a free energy barrier of ∼15–16 kJ/mol. This moderate energy barrier suggests favorable adsorption with efficient release, highlighting the potential of C 4 N as an effective drug delivery carrier.

Demander à l'IA

Bookmark