XVII-ICSMV

COMPUTATIONAL SIMULATIONS OF ANTICANCER DRUGS ENCAPSULATION IN MAGNETIC-DOPED BORON PHOSPHIDE NANOTUBES (BPNTS)

Not scheduled

1h 30m

Museo Caracol (Ensenada, México)

Oral Theory and Simulation of Materials THEORY AND SIMULATION OF MATERIALS

Speaker

Dr A. C. Martínez Olguín (CONAHCyT-Facultad de Ciencias Físico Matemáticas, Universidad Autónoma de Coahuila)

Description

Currently, platinum coordination complexes are employed in treating diseases like cancer. These complexes act as anticancer by disrupting DNA configurations, thereby preventing cell damage. However, these drugs make no distinction between healthy and cancerous cells, which is crucial for cancer treatment. Encapsulating these complexes in nanotubes may potentially mitigate their interactions with healthy cells. In this work, we have investigated the encapsulation of anticancer drugs cisplatin, nedaplatin, and carboplatin in magnetic doped (14,0) boron phosphide nanotubes (BPNTs). We have explored different orientations and adsorption sites for drug encapsulation. First principles total energy calculations were performed using the density functional theory (DFT) as implemented in the Quantum ESPRESSO package. The generalized gradient approximation (GGA) with the Perdew, Burke, and Enzerholf (PBE) functional was used to treat exchange-correlation potential energies. Provided that the transition metal dopants contain 3d orbitals, we have included the Hubbard correction (GGA+U) to deal with the highly correlated electrons, and to perform a good description of the electronic and magnetic properties of the different systems. The electron–ion interactions are modeled with the Vanderbilt ultra-soft pseudopotentials. The density of states (DOS) and projected density of states (PDOS) were calculated to investigate the electronic properties. Finally, non-covalent interactions (NCI) were determined to study weak interactions. The results indicate that these nanotubes can encapsulate drug molecules, suggesting their potential use for drug transportation and delivery within biological systems.

This work was supported by

*The authors gratefully acknowledge the computing time granted by LANCAD and CONAHCYT on the supercomputer Yoltla/Miztli/Xiuhcoatl at LSVP UAM-Iztapalapa/DGTIC UNAM/CGSTIC CINVESTAV, with project No. 32-2024.

Reference

D. García-Toral, V. M. Vázquez-Báez, R. Mendoza-Báez, E. Chigo-Anota, A.Flores-Riveros , G. Hernández Cocoletzi, J. F. Rivas-Silva, “Structural Stability and Electronic Properties of Boron Phosphide Nanotubes: A Density Functional Theory Perspective”, Symmetry 14(5) (2022) 964. https://doi.org/10.3390/ sym14050964