Covalent triazine framework CTF-0 as a potential drug delivery platform for metformin and chlorpropamide

Abstract

This study employs DFT calculations and MD Simulations to investigate Covalent Triazine Framework (CTF-0) as a drug delivery platform for the antidiabetic drugs Metformin (MET) and Chlorpropamide (CPD). Interaction energy calculations, as well as other analyses including QTAIM, SAPT0, NCI and EDD were conducted to analyze how drug molecules interact with the CTF-0 framework. The adsorption energies of −22.49 and −24.77 kcal/mol for MET@CTF-0 and CPD@CTF-0 respectively, suggest strong host-guest interactions between studied systems. NCI and QTAIM analyses revealed that both drugs are mainly stabilized by the van der Waals interactions and hydrogen bonds, while SAPT0 affirms the role of dispersive forces in stabilizing these types of host-guest interactions. Charge transfer from the host molecule to the drugs was studied through EDD and NBO calculations. The reduced band gap from 8.19 eV to 6.67 eV after adsorption of MET suggests that MET is more electronically responsive. Dipole moment for both complexes demonstrates their good solubility in polar solvents. MD simulation results indicate that both complexes maintain their structural integrity throughout the 200 ns simulation period. Overall, these findings indicate that CTF-0 can be considered as an efficient carrier to deliver anti diabetic drugs, particularly metformin.