Metal-Organic Frameworks for Cisplatin Delivery to Cancer Cells: A Molecular Dynamics Simulation
Elham Mashayekh1, Zahra Nouri Khajeh Ghiasi2, Iman Bhia3
1Department of Immunology, Faculty of Medical Sciences, Tarbiat Modares University, Tehran 14115, Iran.
ACS Omega
|May 6, 2024
Summary
Metal-organic frameworks (MOFs) act as effective nanocarriers for cisplatin chemotherapy, improving drug delivery. Neutral pH (7.4) optimizes MOF-drug interactions and nanoparticle performance for enhanced cancer treatment.
Area of Science:
- Nanotechnology
- Computational Chemistry
- Materials Science
Background:
- Chemotherapy drugs like cisplatin face challenges including side effects and resistance.
- Metal-organic frameworks (MOFs) show potential as nanocarriers to improve drug delivery efficiency.
Purpose of the Study:
- To evaluate MOFs as nanocarriers for cisplatin using molecular dynamics simulations.
- To understand the interaction between cisplatin and MOFs at different pH levels.
Main Methods:
- Molecular dynamics and docking simulations were performed.
- MOF and cisplatin molecules were parametrized and optimized using specialized software.
- Simulations analyzed pH responsiveness, energy, binding, and nanoparticle properties.
Main Results:
- Neutral pH (7.4) demonstrated superior adsorption and interaction compared to acidic pH (6.4, 5.4).
- Optimal pH showed highest total energy (-17.1 kJ/mol) and radial distribution function (RDF) value (6.66).
- Cisplatin-MOF combinations exhibited enhanced penetration over individual components.
Conclusions:
- MOFs are suitable nanocarriers for chemotherapy drugs like cisplatin.
- Neutral pH is optimal for MOF-based drug delivery systems.
- This study provides valuable data for future research on MOF nanocarriers.
