Quantum chemical studies of mercaptan gas detection with calcium oxide nanocluster

Heravi, Mohammad Reza Poor; Ebadi, Abdol Ghaffar; Amini, Issa; Mahmood, Haroon; Alsobaei, S. A.; Mohamadi, Ali

doi:10.1007/s00894-021-04959-y

Cited by 1 publication

(2 citation statements)

References 58 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…But carbon nanotubes, as carriers of anticancer drugs, have a problem of low solubility and high toxicity. , Consequently, the application of inorganic non-carbon nanocages has been of great interest. It was reported that inorganic fullerene-like nanocages, formed from group II–VI elements of the periodic table, with the structural formula X 12 Y 12 possess the most stable structures. ,− However, nanocages formed from metal oxides such as calcium oxide (Ca 12 O 12 ) have been found quite useful due to the ionic nature of the Ca–O bond, stability, and minimum chemical reactivity. , Generally, to enhance the drug delivery properties of nanotubes and nanocages, the introduction of dopant atoms or chemical functionalization has been employed . Functionalizing nanocages with functional groups containing oxygen, nitrogen, carbon, and hydrogen atoms improve drug solubility in the solvent phase through electrostatic, π → π, or hydrogen bonding interactions.…”

Section: Introductionmentioning

confidence: 99%

“… 24 , 40 − 42 However, nanocages formed from metal oxides such as calcium oxide (Ca 12 O 12 ) have been found quite useful due to the ionic nature of the Ca–O bond, stability, and minimum chemical reactivity. 32 , 43 Generally, to enhance the drug delivery properties of nanotubes and nanocages, the introduction of dopant atoms or chemical functionalization has been employed. 44 Functionalizing nanocages with functional groups containing oxygen, nitrogen, carbon, and hydrogen atoms improve drug solubility in the solvent phase through electrostatic, π → π, or hydrogen bonding interactions.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

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

et al. 2023

View full text Add to dashboard Cite

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.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

et al. 2023

View full text Add to dashboard Cite

show abstract

Quantum chemical studies of mercaptan gas detection with calcium oxide nanocluster

Cited by 1 publication

References 58 publications

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

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

Contact Info

Product

Resources

About

Quantum chemical studies of mercaptan gas detection with calcium oxide nanocluster

Cited by 1 publication

References 58 publications

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

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

Contact Info

Product

Resources

About

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

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