Revealing the effect of Co/Cu (d7/d9) cationic doping on an electronic acceptor ZnO nanocage surface for the adsorption of citric acid, vinyl alcohol, and sulfamethoxazole ligands: DFT-D3, QTAIM, IGM-NCI, and MD analysis

Gassoumi, B.; Ahmed Mahmoud, A.M.; Nasr, S.; Karayel, A.; Özkınalı, S.; Castro, M.E.; Melendez, F.J.; Mahdouani, M.; Nouar, L.; Madi, F.; Ghalla, H.; Bourguiga, R.; Ben Chaabane, R.; Zhou, Y.

doi:10.1016/j.matchemphys.2023.128364

Cited by 3 publications

(1 citation statement)

References 119 publications

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“…To realize the charge transfer between the base pair and the 5FU drug and to identify the other intermolecular interactions that are accountable for stabilization, we carried out the electron density difference (EDD), 67 quantitative molecular electrostatic potential (MESP), 68 atoms in molecules (AIM) analysis, 69 noncovalent interaction–reduced density gradient (NCI–RDG) analysis, 70 and energy density decomposition (EDA) analysis. 71 It has been well documented that H-bonding interactions increase the cyclic 4 n + 2π electron delocalization and boost aromaticity.…”

Section: Resultsmentioning

confidence: 99%

Unveiling the Intermolecular Interactions between Drug 5-Fluorouracil and Watson–Crick/Hoogsteen Base Pairs: A Computational Analysis

Venkataramanan,

Suvitha,

Sahara

2024

ACS Omega

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The adsorption of 5-fluorouracil (5FU) on Watson–Crick (WC) base pairs and Hoogsteen (HT) base pairs has been studied using the dispersion-corrected density functional theory (DFT). The adsorption, binding energy, and thermochemistry for the drug 5FU on the WC and HT base pairs were determined. The most stable geometries were near planar geometry, and 5FU has a higher preference for WC than HT base pairs. The adsorption energies of 5FU on nucleobase pairs are consistently higher than pristine nucleobase pairs, indicating that nucleobase pair cleavage is less likely during the adsorption of the 5FU drug. The enthalpy change for the formation of 5FU–DNA base pairs is higher than that for the formation of 5FU–nucleobases and is enthalpy-driven. The E gap of AT base pairs is higher, suggesting that their chemical reactivity toward further reaction would be less than that of GC base pairs. The electron density difference (EDD) analysis shows a significant decrease in electron density in aromatic regions on the purine bases (adenine/guanine) compared to the pyrimidine bases. The MESP diagram of the stable 5FU–nucleobase pair complexes shows a directional interaction, with the positive regions in a molecule interacting with the negative region of other molecules. The atoms in molecule analysis show that the ρ(r) values of CO···H–N are higher than those of N···H/N–H···O. The N···H intermolecular bonds between the base pair/drug and nucleobases are weak, closed shell interactions and are electrostatic in nature. The noncovalent interaction analysis shows that several new spikes are engendered along with an increase in their strength, which indicates that the H-bonding interactions are stronger and play a dominant role in stabilizing the complexes. Energy decomposition analysis shows that the drug–nucleobase pair complex has a marginal increase in the electrostatic contributions compared to nucleobase pair complexes.

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