Metal-Organic Frameworks for Cisplatin Delivery to Cancer Cells: A Molecular Dynamics Simulation.

Metal-organic frameworks (MOFs) are utilized as nanocarriers to enhance the efficiency of chemotherapy drugs, including cisplatin, which exhibit limitations such as side effects and resistance mechanisms. To evaluate the role of MOFs, we employed a molecular dynamics simulation, which, unlike other experiments, is cost-effective, less dangerous, and provides accurate results. Furthermore, we conducted molecular docking simulations to understand the interaction between cisplatin and MOF, as well as their internal interactions and how they bind to each other. Cisplatin and MOF molecules were parametrized using the Avogadro software and x2top command in GROMACS 5.1.2 and optimized by CP2K software; the Charmm-GUI site parametrized the cell cancer membrane. Three molecular dynamics simulations were conducted in four stages at various pHs, followed by simulated umbrella sampling. The simulations analyzed the pH responsiveness, total energy, Gibbs free energy, gyration radius, radial distribution function (RDF), solvent accessible surface area, and nanoparticles' toxicity. Results demonstrated that a neutral pH level (7.4) has greater adsorption and interaction compared to acidic pH values (6.4 and 5.4) because it displays the highest total energy (-17.1 kJ/mol), the highest RDF value (6.66), and the shortest distance (0.51 nm). Furthermore, the combination of cisplatin and MOFs displayed increased penetration compared to that of their individual forms. This study highlights the suitability of MOFs as nanocarriers and identifies the optimal pH values for desirable outcomes. Thus, it provides future studies with appropriate data to conduct their experiments in assessing MOFs.

Thermal and hydrodynamic properties of coronavirus at various temperature and pressure via molecular dynamics approach.

COVID-19 is an epidemic virus arising from a freshly discovered coronavirus. Most people involved with the coronavirus will experience slight to moderate respiratory disease and recover without needing particular therapy. In this work, the atomic stability of the coronavirus at different thermodynamic properties such as temperature and pressure, was studied. For this purpose, the manner of this virus by atomic precession was described with a molecular dynamics approach. For the atomic stability of coronavirus description, physical properties such as temperature, total energy, volume variation, and atomic force of this structure were reported. In molecular dynamics approach, coronavirus is precisely simulated via S, O, N, and C atoms and performed Dreiding force field to describe these atoms interaction in the virus. Simulation results show that coronavirus stability has reciprocal relation with atomic temperature and pressure. Numerically, after 2.5 ns simulation, the potential energy varies from - 31,163 to - 26,041 eV by temperature changes from 300 to 400 K. Furthermore, this physical parameter decreases to - 28,045 eV rate at 300 K and 2 bar pressure. The volume of coronavirus is another crucial parameter to the stability description of this structure. The simulation shows that coronavirus volume 92% and 14% increases by 100 K and 2 bar variation of simulation temperature and pressure, respectively.