Is it possible to use X12Y12 (X = Al, B, and Y = N, P) nanocages for drug-delivery systems? A DFT study on the adsorption property of 4-aminopyridine drug

Padash, Rahman; Sobhani‐Nasab, Ali; Rahimi-Nasrabadi, Mahdi; Mirmotahari, Mitra; Ehrlich, Hermann; Rad, Ali Shokuhi; Peyravi, Majid

doi:10.1007/s00339-018-1965-y

Cited by 56 publications

(31 citation statements)

References 74 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Hence BNNC can only be considered as a potential electrochemical sensor to detect ASA. The result from adsorption of ASA and AM on AlN and BN was also extended by R. Padash et al for 4-aminopyridine (4-AP) drug and exactly the same trends were followed [ 391 ]. The Al 12 N 12 nanocage was again adsorbed the 4-AP drug with the highest adsorption energy of −31.36 kcal/mol followed by −31.13 kcal/mol for B 12 N 12 nanocage, and −25.13 kcal/mol for both Al 12 P 12 and B 12 P 12 nanocages.…”

Section: Miscellaneous Ldns For Drug Delivery and Sensing Applicationmentioning

confidence: 72%

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

View full text Add to dashboard Cite

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.

show abstract

Section: Miscellaneous Ldns For Drug Delivery and Sensing Applicationmentioning

confidence: 72%

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

View full text Add to dashboard Cite

show abstract

“…Nowadays, nanostructures have used in the field of medicine, drug delivery systems 12–14 and remove pollutants from the environment 15,16 . The nanostructures such as nano‐tubes, 17–19 fullerenes, 20,21 and nano‐sheets 22 have been studied due to the special physicochemical properties including high thermal conductivity, chemical stability, wide band gap, and oxidation resistance 23,24 . It has reported that the B 12 N 12 fullerene is the most stable nanostructure 25 .…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of the Resveratrol Adsorption on B₁₂N₁₂ and Mg‐Decoration B₁₂N₁₂ Fullerenes

Sheikhi

Azarakhshi

Tafreshi

et al. 2021

Bulletin Korean Chem Soc

View full text Add to dashboard Cite

The adsorption of Resveratrol (RSV) drug on surfaces of the pure B12N12 and Mg‐decoration B12N12 fullerenes at physiological PH was studied using density functional theory and time‐dependent density functional theory methods at the B3PW91/6‐31+G* level at T = 298.15 K and 1 atm in the solvent (water) with a dielectric constant of 78.4. The adsorption energy (Eads) of RSV on two fullerenes have investigated through hydroxyl (‐OH) groups. The adsorption effect of the RSV on the bond lengths, electronic properties, UV spectra, and excited states of B12N12 and Mg‐B12N12 is detected. Natural bond orbital analysis shows a charge transfer between the RSV and two fullerenes. The electron location function (ELF) and localized orbital locator (LOL) values show that interaction between reactive atoms of RSV (O atoms) and B atom of B12N12 are an electrostatic and partially covalent character. The study interaction of RSV with the B12N12 and Mg‐decoration B12N12 can be used in the field of drug delivery and adsorption on metal surfaces.

show abstract

“…Quantum chemical calculations (DFT) showed that 4AP was able to bind covalently through nitrogen with fullerene-like nanostructures. Secondary interaction could occur between the potassium atom of the "cage" and the hydrogen atom of the 4AP amine group [41]. Empirical experiments investigated the adsorption of 4AP on loughlinite (Na 2 Mg 3 Si 6 O 16 •8H 2 O) using infrared spectrophotometry.…”

Section: Introductionmentioning

confidence: 99%

Hydroxyapatite and Silicon-Modified Hydroxyapatite as Drug Carriers for 4-Aminopyridine

et al. 2021

View full text Add to dashboard Cite

Adsorption and desorption properties of nano-hydroxyapatite (HAP) and silicon-modified hydroxyapatite (Si–HAP) were investigated with 4-aminopyridine (fampridine-4AP). The novelty of this research is the investigation of the suitability of the previously mentioned carriers for drug-delivery of 4AP. UV-VIS spectrophotometric results showed that the presence of silicon in the carrier did not significantly affect its adsorption capacity. The success of the adsorption was confirmed by thermal analysis (TG/DTA), scanning electron microscopy (SEM)/energy dispersive X-ray (EDX), Fourier transform infrared (FTIR) spectroscopy, and X-ray powder diffraction (XRPD). Drug release experiments, performed in simulated body fluid (SBF), revealed a drug release from Si–HAP that was five times slower than HAP, explained by the good chemical bonding between the silanol groups of the carrier and the 4AP functional groups. The electrochemical measurements showed a value of the polarization resistance of the charge transfer (Rct) more than five times smaller in the case of Si–HAP coating loaded with 4AP, so the charge transfer process was hindered. The electrochemical impedance results revealed that electron transfer was inhibited in the presence of 4AP, in concordance with the previously mentioned strong bonds. The silicon substitution in HAP leads to good chemical bonding with the drug and a slow release, respectively.

show abstract

Is it possible to use X12Y12 (X = Al, B, and Y = N, P) nanocages for drug-delivery systems? A DFT study on the adsorption property of 4-aminopyridine drug

Cited by 56 publications

References 74 publications

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

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

Theoretical Study of the Resveratrol Adsorption on B₁₂N₁₂ and Mg‐Decoration B₁₂N₁₂ Fullerenes

Hydroxyapatite and Silicon-Modified Hydroxyapatite as Drug Carriers for 4-Aminopyridine

Contact Info

Product

Resources

About

Is it possible to use X12Y12 (X = Al, B, and Y = N, P) nanocages for drug-delivery systems? A DFT study on the adsorption property of 4-aminopyridine drug

Cited by 56 publications

References 74 publications

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

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

Theoretical Study of the Resveratrol Adsorption on B12N12 and Mg‐Decoration B12N12 Fullerenes

Hydroxyapatite and Silicon-Modified Hydroxyapatite as Drug Carriers for 4-Aminopyridine

Contact Info

Product

Resources

About

Theoretical Study of the Resveratrol Adsorption on B₁₂N₁₂ and Mg‐Decoration B₁₂N₁₂ Fullerenes