Computational Study of Sorbic Acid Drug Adsorption onto Coronene/ Fullerene/Fullerene-Like X12Y12 (X = Al, B and Y = N, P) Nanocages: DFT and Molecular Docking Investigations (original) (raw)
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Diamond and Related Materials, 2024
Due the importance of developing successful drug delivery platforms, the current research work done to assess the iron-decorated C 24 fullerene-like nanocages for the adsorption of naproxen (NPX) drug along with density functional theory (DFT) calculations. NPX is among the important non-steroidal anti-inflammatory drugs (NSAIDs), in which its enhancement has been still under development. Accordingly, the focus of this work was on the customization of a carrier model for the NPX drug by investigating the electronic and structural features of interacting conjugated systems. To do this, three iron-decorated nanocages including FeC 24 , FeC 23 , and FeC 22 models were prepared to assess the adsorption process to yield the NPX@FeC 24 , NPX@FeC 23 , and NPX@FeC 22 conjugated systems. Different levels of electronic molecular orbital levels and adsorption strengths were achieved regarding the interaction of NPX and iron-decorated nanocages, in which the NPX@FeC 22 model was at the highest level of strength and also electronic variations. Accordingly, suitable adsorption and detection of NPX drug were found by the assistance of iron-decorated nanocage models. Especially in the water solvent, the models of conjugations were found still stable by the advantage of iron-decorated conjugated systems. The results of this work could be proposed for further study of NPX drug delivery issues based on the iron-decorated fullerene-like nanocages.
Structural Chemistry, 2016
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DFT calculations at the B3LYP/6-311G* level were used to study 5-Fluoro-2-Oxo-1H-Pyrazine-3-Carboxa mide (OPC) adsorption onto four X 12 Y 12 fullerene-like nanocages (X = Al/B; Y = N, P). We used bond distance, adsorption energy, charge analysis, frontier orbital analysis, dipole moment, AIM, RDG, and density of states calculations to investigate the relaxed structures of the adsorbed OPC on each nanocage. The interaction of the nucleophilic part of OPC (as an electron-donating substance) with the electrophilic part of nanocages results in the development of a bond between OPC and nanocage. The adsorption energy of OPC was calculated to be À284.48, À126.82, À121.81, À359.86, and À116.10 kcal/mol upon interaction with fullerene (FC), AlNC, AlPC, BNC, and BPC. Finally, because of the large fluctuations in their bandgap boron-containing nanocages are calculated to be superior drug sensors to aluminum-containing nanocages.
international journal of nano dimension, 2020
In this research, the quantum mechanics calculations were carried out to elucidate the adsorption behavior of metronidazole drug on the surface of pristine as well as doped C60 fullerene with Si, B and Al using density functional theory (DFT) at B3LYP/6-31G(d,p) level. After optimization of the structures, various parameters such as HOMO and LUMO energies, gap energy, adsorption energy, chemical hardness, chemical potential, dipole moment, electrophilicity index and thermodynamics data were calculated. The results showed that by substitution of the carbon atom in the C60 fullerene with Si, B and Al, the amounts of gap energy and chemical hardness are decreased, while those of chemical potential and electrophilicity index are increased. It means that the doping of C60 by Si, B and Al leads to an increase in drug reactivity. Also, the binding and stabilization energies are increased by doping of C60. The thermodynamic results suggested that substitution on the pristine C60 leads to a ...
Applied Physics A, 2018
For the first time, the adsorption of 4-aminopyridine (4-AP) drug onto four X 12 Y 12 fullerene-like nanocages (Al 12 N 12 , Al 12 P 12 , B 12 N 12 , and B 12 P 12) was investigated using density functional theory (DFT) calculations at the M06-2X /6-311 g(d,p) theoretical level. We tried to study the relaxed structures of the adsorbed 4-AP drug on each cages by considering the calculations of bond distance, adsorption energy, charge analysis, frontier orbital analysis, dipole moment, and density of states. For each system, we found the transfer of charge from drug to nanocage that points to the p-type semiconducting property of nanocages. The bond formation of the drug with nanocages is resulted from the connection of nucleophilic part of 4-AP drug (as an electron-donating substance) with the electrophilic part of these nanocages. The adsorption energy of 4-AP was calculated to be − 1.36, − 1.09, − 1.35, and − 1.09 eV upon interaction with Al 12 N 12 , Al 12 P 12 , B 12 N 12 , and B 12 P 12 , respectively. The results reveal that, in all cases, the 4-AP is bonded covalently through the nitrogen. The bandgap of each nanocage (except Al 12 N 12) is significantly reduced upon adsorption of 4-AP. Finally, it can be concluded that Boron-containing nanocages are better sensors for the 4-AP molecule than aluminum-containing owing to the higher changes in their bandgap.
2021
DFT calculations were performed to study the nanostructures obtained by the multifunctionalization of one and two acetylsalicylic acid radicals on fullerene ylide. The increase in the number of aspirin molecules functionalized on fullerene ylide increases the energy stability of the formed nanostructures. The analysis of the vibrational spectra of these nanostructures shows that the formed systems are stable and present some vibrational modes in accordance with the experimental data. The degree of solubility and polarity of these nanostructures increases with the number of functionalized molecules. Multifunctionalization considerably improves the nonlinear optical properties of the modeled nanostructures. With functionalization of isolated aspirin molecule, the electronic properties are very improved, not too much passing to multifunctionalization. The formed nanostructures are soft, more electrophilic and more reactive than the aspirin molecule, but with multifunctionalization the ...
The adsorption of 2-aminopyridine (2-AP) and 3-aminopyridine (3-AP) on the external surface of Al12N12 and B12N12 fullerene-like nanocages (FLNs) is probed herein via DFT/M06-2X/6-311G(d,p) level of theory. Results obtained from the topological analysis demonstrated that the APs strongly interact with the boron nitride FLN through B-N covalent interactions with energy values of -345.22 and -328.55 kJ/mol respectively after the adsorption of 2-AP and 3-AP. Moreover, all FLN@X-AP states investigated are spontaneously formed. A significant change in the HOMO-LUMO band gap of B12N12, with values of 22.01 and 32.71 % have been obtained after the adsorption of 2-AP and 3-AP respectively. Accordingly, the conductivity of B12N12 is greatly enhanced by the adsorption of the APs. The above mentioned observations, combined with those found from the analysis of dipole moments and molecular electrostatic potential maps predict B12N12 to be more sensitive to the aminopyridines investigated than t...
ORGANIC NANOMATERIALS FOR SENSOR APPLICATION. FULLERENE COMPOSITES
Prospects of the fullerene films as sensitive layers for sensors of π-donor compounds are discussed. Sorption properties of crystalline C 60 fullerene are shown to be close to ones of the graphitized soot because of dramatically low energy of the fullerene–donor interactions at the molecular level. Sorption properties of the fullerene composites are controlled by the chemical nature of the non-fullerene components whereas C 60 plays the role of structural modificator of the latter. Therefore fullerenes should be applied for doping of sorbents if an analyte sorption mechanism has the supramolecular nature. General principles of visualization and quantitative investigation of the supramolecular sorption mechanism are considered taking azaporphyrine films as a specific example of the nanostructured sorbent. New opportunities to optimize the supramolecular structure of the azaporphyrine–fullerene composites are proposed.