Investigation of Interactions of Phenoxazine Derivatives with the CarbonContaining Surfaced Nanocarriers by Molecular Modeling Methods
Project no. 32307 · Status: Kapanmış (Yayın bekleniyor) · 2024
Summary
<p>In this study, the interactions between phenoxazine derivatives, considered as anticancer agents, and the g-CN nanocarrier were investigated using Density Functional Theory (DFT) at the ωB97X-D/6-311++G(d,p) level. The electronic properties of Phx-1, Phx-2, Phx-3, and g-CN were calculated at the ground state, both in the gaseous-phase and in water as solvent. Complex structures were calculated only in water to better simulate physiological conditions. The UV-Vis spectra of Phx-1, Phx-2, Phx-3, g-CN, and the complex systems were analyzed in water using TD-DFT calculations. The interactions within the complex systems were examined through FMO, ESP, NCI, and Density Difference analyses. The aim of this study is to serve as a reference and provide insight for future experimental or theoretical research on the interactions of phenoxazine derivatives considered as potential anticancer agents. Additionally, this study may encourage further consideration of g-CN as a drug delivery system.</p>