Interaction of 5-Fluorouracil on the Surfaces of Pristine and Functionalized Ca₁₂O₁₂ Nanocages: An Intuition from DFT

Abstract

The utilization of nanostructured materials for several biomedical applications has tremendously increased over the last few decades owing to their nanosizes, porosity, large surface area, sensitivity, and efficiency as drug delivery systems. Thus, the incorporation of functionalized and pristine nanostructures for cancer therapy offers substantial prospects to curb the persistent problems of ineffective drug administration and delivery to target sites. The potential of pristine (Ca 12 O 12 ) and formyl (−CHO)-and amino (−NH 2 )-functionalized (Ca 12 O 12 −CHO and Ca 12 O 12 −NH 2 ) derivatives as efficient nanocarriers for 5fluorouracil (5FU) was studied at the B3LYP-GD3(BJ)/6-311++G(d,p) theoretical level in two electronic media (gas and solvent). To effectively account for all adsorption interactions of the drug on the investigated surfaces, electronic studies as well as topological analysis based on the quantum theory of atoms in molecules (QTAIM) and noncovalent interactions were exhaustively utilized. Interestingly, the obtained results divulged that the 5FU drug interacted favorably with both Ca 12 O 12 and its functionalized derivatives. The adsorption energies of pristine and functionalized nanostructures were calculated to be −133.4, −96.9, and −175.6 kcal/mol, respectively, for Ca 12 O 12 , Ca 12 O 12 −CHO, and Ca 12 O 12 −NH2. Also, both topological analysis and NBO stabilization analysis revealed the presence of interactions among O 3 −H 32 , O 27 −C 24 , O 10 −C 27 , and N 24 −H 32 atoms of the drug and the surface. However, 5FU@Ca 12 O 12 −CHO molecules portrayed the least adsorption energy due to considerable destabilization of the molecular complex as revealed by the computed deformation energy. Therefore, 5FU@Ca 12 O 12 and 5FU@Ca 12 O 12 −NH 2 acted as better nanovehicles for 5FU.

Impact of Polythiophene ((C4H4S)n; n = 3, 5, 7, 9) Units on the Adsorption, Reactivity, and Photodegradation Mechanism of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@GP_BN) Nanocomposite Materials: Insights from Computational Study

“…Similarly, a partially covalent interaction is prevalent when G ( r )/ V ( r ) is between 0.5 and 1. In this study, only two BCPs were observed with G ( r )/ V ( r ) ≥ 1 . Unless for the first two bond paths of the first compound in Table S2, the G ( r )/ V ( r ) was dominated by negative values, suggesting the dominance of shared interactions.…”

Effect of Benzothiadiazole-Based π-Spacers on Fine-Tuning of Optoelectronic Properties of Oligothiophene-Core Donor Materials for Efficient Organic Solar Cells: A DFT Study

“…Gaussian16 software was used to perform the theoretical calculations using the density functional theory (DFT) and time-dependent density functional theory (TDDFT) approaches. , We start by choosing the appropriate functional to reproduce the experimental data of the reference molecule (DRCN5T). The ground-state optimization of DRCN5T was performed using different exchange–correlation (XC) functionals such as the Becke-3-Lee–Yang–Parr (B3LYP) XC functional, B3LYP coupled with Grimme’s D3 atomic pairwise dispersion correction (B3LYP-GD3) to estimate noncovalent interaction, B3LYP-GD3 combined with Becke–Johnson (BJ) damping (B3LYP-GD3BJ), , B3LYP combined with the Coulomb-attenuating method (CAM-B3LYP), the M06-class functionals such as M06 and M062X, and the long-range correction functional (wB97XD) . In all cases, the extended basis set 6-311+g­(d,p) including polarization and diffuse functions was used during the molecular optimization .…”

Interaction of 5-fluorouracil on the surface of graphene oxide nanosheet: Stability and electronic properties

“…In recent years, the rapid advancement of nanotechnology has presented numerous compelling opportunities for employing drug delivery systems in cancer treatment [8]. Thanks to their distinct structures and characteristics such as excellent biocompatibility, minimal toxicity, and chemical stability [9,10], a variety of carbon-based and non-carbon-based inorganic nanostructures like nanosheets [11,12], nanotubes [13,14], and fullerene-like nanocages [15][16][17] have been under scrutiny for their potential applications across various fields including medicine [18,19], quantum computing [20], optics [21], gas sensor detection [22], drug delivery [8,23], and electronics [24]. Especially, nanostructures play a pivotal role in enhancing drug solubility, mitigating drug toxicity and adverse effects, and facilitating localized drug release at the intended target site, such as the tumor environment [23,25].…”