| Abstrakt: |
It is known that conventional cancer treatment involves several side effects, such as hair loss, fatigue, nausea, and lack of appetite. One of the possibilities that could be explored to minimize these effects is using nanomaterials for targeted therapy. In this work, using density functional theory (DFT) and molecular docking calculations, we evaluated the interaction of chitosan nanoparticles (CSNPs) with carboplatin (CAP) and cisplatin (CP), drugs commonly used today in standard chemotherapy. The results showed that the binding energy of CSNPs interacting with CAP and CP was around 1.00 eV without substantial modification of the electronic properties, indicating that the interaction occurs through a physical adsorption regime. Further, from molecular docking simulations, we demonstrated that for binding to the E6 oncoprotein, CP (of system with CSNPs) faced to oncoprotein on bind site exhibited the highest affinity, highlighting its potential for therapeutic use with CSNPs. For CSNPs + CAP, we observed a moderate binding (CAP faced to E6), while both systems, when CSNPs facing E6, displayed weaker interactions. We believe that the results from these studies can open up interesting options in the treatment of cancer. [ABSTRACT FROM AUTHOR] |
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