Work

DFT Calculations on Electronic, Thermochemical and Vibrational Properties of Se6 Selenium Clusters as 5-Fluorouracil Drug Delivery System

Year: 2026

Type: article

Abstract: In this work, the electronic, thermochemical, and vibrational characterization of the drug delivery system formed by clusters of selenium (Se6 allotrope) and 5-fluorouracil (5-FU) are studied, based on density functional theory (DFT) calculations. Computational calculations were performed using the B3LYP functional and the 6-31G(d,p) base set, considering an aqueous medium through the CPCM solvation model. We propose evaluating two different interaction modes based on experimental observations: Se–H(N) (through the amino groups of 5-FU) and Se–O(C) (through the carbonyl oxygen of 5-FU). All complexes proved to be energetically stable, exhibiting chemisorption as their adsorption process. Analysis of adsorption energy and thermodynamic parameters indicates that both interaction pathways are equally viable, which agrees with previous experimental findings. The theoretical FT-IR spectra of these complexes also coincide with the experimental results. Furthermore, global molecular descriptors show that the stability of the selenium carrier is not affected by post-functionalization, which is desirable for more controlled drug delivery systems.

Source: BioTech

DOI: 10.3390/biotech15020029

Authors: Levi Isai Solano-González, Raúl Mendoza-Báez, Ricardo Agustín-Serrano, José Isrrael Rodríguez-Mora, Marco A. Morales

Institutions: Benemérita Universidad Autónoma de Puebla, Instituto Politécnico Nacional, Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional

Language: English

Topic: Nanoparticle-Based Drug Delivery

Subfield: Biomaterials

Field: Materials Science

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: gold

Estimated APC paid: $1,930