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Designing Magnetic Nanoparticles as Drug Carriers with Simulation of Liver Enzymes for Detoxification to Quit Addiction


 In this study magnetic nanoparticles serve as a carrier for delivering the drug to the target. Simulations were done using COMSOL multi-physics and visual molecular dynamics software. In this study, with the help of docking, the structure of buprenorphine with CYP2C8 and CYP3A4 complexes was modeled to function as the main enzymes entering the human body. The crystallographic structure of the complexes is available in the protein database. Interaction of BUP with cell membrane has been investigated in terms of Van der Waals energy and center of mass distance. Our results confirm the stability, appropriateness and low uptake of buprenorphine into the cell membrane. Computational results also confirmed the accuracy of laboratory studies. Due to its hydrophobic properties, buprenorphine retains stability and low adsorption by the cell membranes. Consumption and administration of buprenorphine can be much more effective and efficient in the treatment of withdrawal from modern drug delivery methods. The innovative feature of this project is the study of interactions using molecular dynamics simulation methods and the behavior of these complexes in different environments. Physiological simulations of the body for magnetic force and tensile force due to adhesion were examined utilizing visual molecular dynamics and COMSOL software.