Adsorption of Celecoxib on B12N12 fullerene: Spectroscopic and DFT/TD-DFT study

Abdolahi, Nafiseh; Aghaei, Mehrdad; Soltani, Alireza; Azmoodeh, Zivar; Balakheyli, Hanzaleh; Heidari, Fatemeh

doi:10.1016/j.saa.2018.06.077

Cited by 68 publications

(16 citation statements)

References 55 publications

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“…B 12 N 12 nanocluster is prepared by an arc‐melting method from YB 6 powder in nitrogen and argon gas atmosphere and detected by the laser desorption time‐of‐flight mass spectrometry . In the last years, there have been numerous efforts on the BN nanocluster materials because of their excellent properties including oxidation resistance, low dielectric constant, high‐temperature stability, wide‐band gap, and large thermal conductivity . Also, in the last few decades, research into boron‐containing compounds has notably increased in medicinal chemistry …”

Section: Introductionmentioning

confidence: 99%

Improvement of Antioxidative Activity of Apigenin by B₁₂N₁₂ Nanocluster: Antioxidative Mechanism Analysis

2020

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Adsorption and antiradical activity of apigenin on the surface of B12N12 nanocluster has been investigated by using density functional theory (DFT) within B3PW91‐D and M06‐2X−D methods. Adsorption values and analysis of topologies showed that the molecule has chemisorbed to the nanocluster surface and induces significant changes in electronic properties of the fullerene. Antioxidative activities of the APG and APG/B12N12 complex have been investigated using the M06‐2X−D level of theory based on the hydrogen atom transfer (HAT), single electron transfer followed by proton transfer (SET‐PT) and sequential proton loss electron transfer (SPLET). For this purpose, the bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA) and electron transfer enthalpy (ETE) values were calculated in gas, benzene, ethanol, and water phases to better understand the antioxidative properties of the investigated compounds. The results showed that in the gas and the solvent phases, the BDE and IP values of APG are slightly smaller than those of APG/B12N12 complex. Also, in gas and the phases, the PA values of APG/B12N12 complex are much smaller than those of APG especially in the gas and benzene phases. This work confirms the adsorption of APG on B12N12 nanocluster would enhance the antiradical activity of the APG.

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Section: Introductionmentioning

confidence: 99%

Improvement of Antioxidative Activity of Apigenin by B₁₂N₁₂ Nanocluster: Antioxidative Mechanism Analysis

2020

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“…ELF plots for both the Al 12 N 12 and Al 12 P 12 nanoclusters, depicted in Figure 1, reflect the probability of finding two electrons at the same location at any given moment while also showing the type of bonding involved in the interaction 52 . Scaling runs from 0 (very low charge density, blue) to 1.0 (full localization, red) refers to the jellium‐like homogeneous electron gas and renormalizes 53 . A reference value of 0.5 (green) corresponds to a homogeneous electron gas (metallic bonding), whereas covalent bonds appear red color because of the electron pairing.…”

Section: Resultsmentioning

confidence: 99%

Adsorption of sarin and chlorosarin onto the Al₁₂N₁₂ and Al₁₂P₁₂ nanoclusters: DFT and TDDFT calculations

Sedighi

Baei

Javan

et al. 2020

Surface & Interface Analysis

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This study provides details of the electronic and optical structures and binding energies of sarin (SF) and chlorosarin (SC) with Al-N and Al-P surfaces of Al 12 N 12 and Al 12 P 12 nanoclusters in the gas phase. The adsorption mechanism of SF and SC on these nanoclusters containing the Al 3+ central cation was studied. Optimized geometries and thermodynamic parameters of SF and SC adsorption complexes were calculated. SF and SC are chemisorbed on these nanoclusters because of the formation of P OÁÁÁAl bonds. The chemical bond is formed between an oxygen atom of SF and SC and an aluminum atom of fullerene-likes (chemisorption). However, the binding energies of the complexes with the Al 12 N 12 nanocluster are larger than these values for the Al 12 P 12 nanocluster. The interaction enthalpy and Gibbs free energy of all studied systems were found to be negative. We can conclude that SF and SC will be adsorbed preferably on Al 12 N 12 nanocluster.

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“…In addition, BNNC was studied to design a nano-vehicle for an anti-inflammatory drug like Celecoxib (CXB) and a sensor for Metformin (MF) that is used to treat type 2 diabetes. First, N. Abdolahi et al investigated the adsorption properties of CXB drug adsorption on B 12 N 12 fullerene (BNNC) and found that BNNC can be a potential candidate for the nano-vehicle of CXB to transfer it into the targeted cell [ 367 ]. The rising importance on the drug delivery system is associated with adverse effects of CXB like hypertension, diarrhoea, gastrointestinal effects besides its use as a COX-2 selective nonsteroidal anti-inflammatory drug (NSAID) [ [368] , [369] , [370] ].…”

Section: Boron-based Ldns For Drug Delivery and Sensing Applicationsmentioning

confidence: 99%

“…on biomolecule sensing, drug sensing, and drug delivery. Adsorbate Adsorbent Adsorption energy, E ads in kcal/mol Remarks References Thioguanine B 12 N 12 nanocage −38.85 Potential candidate for Thioguanine drug delivery [ 361 ] Ifosfamide B 12 N 6 C 6 −42.89 Potential candidate for Ifosfamide drug delivery [ 364 ] B 6 N 6 C 12 −45.89 Cisplatin B 12 N 12 nanocage −14.9 Potential candidate for Cisplatin detection [ 365 ] α-Cyano-4-hydroxycinnamic acid B 12 N 12 nanocage −23.7 Potential candidate for α-cyano-4-hydroxycinnamic acid detection [ 366 ] Celecoxib B 12 N 12 nanocage −30.21 Potential candidate for Celecoxib detection [ 367 ] Metformin B 12 N 12 nanocage −37.35 Potential candidate for Metformin detection [ 371 ] GeB 11 N 12 nanocage −37.13 B 16 N 16 nanocage −36.44 Thymine Al doped BN −60.63 Potential candidate for Thymine adsorption [ 306 ] 5-Fluorouracil BNNS −19.59 Potential candidate for 5-fluorouracil and 6-mercapto purine drugs delivery and 6-thioguanine detection [ 99 ] 6-Mercaptopurine …”

Section: Miscellaneous Ldns For Drug Delivery and Sensing Applicationmentioning

confidence: 99%

The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review

Rahman

Hossain

Ferdous

2020

Journal of Molecular Liquids

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In this review article, we have presented a detailed analysis of the recent advancement of quantum mechanical calculations in the applications of the low-dimensional nanomaterials (LDNs) into biomedical fields like biosensors and drug delivery systems development. Biosensors play an essential role for many communities, e.g. law enforcing agencies to sense illicit drugs, medical communities to remove overdosed medications from the human and animal body etc. Besides, drug delivery systems are theoretically being proposed for many years and experimentally found to deliver the drug to the targeted sites by reducing the harmful side effects significantly. In current COVID-19 pandemic, biosensors can play significant roles, e.g. to remove experimental drugs during the human trials if they show any unwanted adverse effect etc. where the drug delivery systems can be potentially applied to reduce the side effects. But before proceeding to these noble and expensive translational research works, advanced theoretical calculations can provide the possible outcomes with considerable accuracy. Hence in this review article, we have analyzed how theoretical calculations can be used to investigate LDNs as potential biosensor devices or drug delivery systems. We have also made a very brief discussion on the properties of biosensors or drug delivery systems which should be investigated for the biomedical applications and how to calculate them theoretically. Finally, we have made a detailed analysis of a large number of recently published research works where theoretical calculations were used to propose different LDNs for bio-sensing and drug delivery applications.

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Adsorption of Celecoxib on B12N12 fullerene: Spectroscopic and DFT/TD-DFT study

Cited by 68 publications

References 55 publications

Improvement of Antioxidative Activity of Apigenin by B₁₂N₁₂ Nanocluster: Antioxidative Mechanism Analysis

Improvement of Antioxidative Activity of Apigenin by B₁₂N₁₂ Nanocluster: Antioxidative Mechanism Analysis

Adsorption of sarin and chlorosarin onto the Al₁₂N₁₂ and Al₁₂P₁₂ nanoclusters: DFT and TDDFT calculations

The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review

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Adsorption of Celecoxib on B12N12 fullerene: Spectroscopic and DFT/TD-DFT study

Cited by 68 publications

References 55 publications

Improvement of Antioxidative Activity of Apigenin by B12N12 Nanocluster: Antioxidative Mechanism Analysis

Improvement of Antioxidative Activity of Apigenin by B12N12 Nanocluster: Antioxidative Mechanism Analysis

Adsorption of sarin and chlorosarin onto the Al12N12 and Al12P12 nanoclusters: DFT and TDDFT calculations

The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review

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Improvement of Antioxidative Activity of Apigenin by B₁₂N₁₂ Nanocluster: Antioxidative Mechanism Analysis

Improvement of Antioxidative Activity of Apigenin by B₁₂N₁₂ Nanocluster: Antioxidative Mechanism Analysis

Adsorption of sarin and chlorosarin onto the Al₁₂N₁₂ and Al₁₂P₁₂ nanoclusters: DFT and TDDFT calculations