Cu-modified B12N12 nanocage as a chemical sensor for nitrogen monoxide gas: a density functional theory study

de Sousa Sousa, Natanael; Silva, Adilson Luís Pereira; Silva, Augusto Cesar Azevedo; de Jesus Gomes Varela Júnior, Jaldyr

doi:10.1007/s11051-023-05898-w

Cited by 4 publications

(2 citation statements)

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“…The electrophilicity index (ω) is a positive quantity, and high values are characteristics of most electrophilic systems. 65 Thus, the cationic nucleobase pair and its 5FU complex have the highest electrophilicity index values of 4.33 and 3.97 eV, respectively. From the above value, one can anticipate that the 5FU–HGC + complex is less electrophilic than the HGC + base pair, which is a consequence of π–electron delocalization between the 5FU drug and the HGC + base pair through hydrogen bonds.…”

Section: Resultsmentioning

confidence: 99%

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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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Section: Resultsmentioning

confidence: 99%

“…The electrophilicity index (ω) is a positive quantity, and high values are characteristics of most electrophilic systems . Thus, the cationic nucleobase pair and its 5FU complex have the highest electrophilicity index values of 4.33 and 3.97 eV, respectively.…”

Section: Resultsmentioning

confidence: 99%