Molecular Dynamics Simulation of Paracetamol Drug Adsorption on Boron Nitride Nanotube: Effects of Temperature, Nanotube Length, Diameter, and Chirality

Iranmanesh‐Zarandy, Zahra; Dehestani, Maryam

doi:10.1002/slct.201900644

Cited by 14 publications

(5 citation statements)

References 54 publications

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“…It was found that interaction between drug and (10,10) BNNTs was higher at low temperatures. Thus, for drug delivery, chiral and armchair BNNTs with a diameter of 13.96 Å and length 4.2 nm were suggested to be more suitable for the delivery of paracetamol drug [112].…”

Section: Use Of Bnnts In Biomedical Applicationsmentioning

confidence: 99%

Properties and applications of boron nitride nanotubes

et al. 2022

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Nanomaterials have received increasing attention due to their controllable physical and chemical properties and their improved performance over their bulk structures during the last years. Carbon nanostructures are one of the most widely searched materials for use in different applications ranging from electronic to biomedical because of their exceptional physical and chemical properties. However, BN nanostructures surpassed the attention of the carbon-based nanostructure because of their enhanced thermal and chemical stabilities in addition to structural similarity with the carbon nanomaterials. Among these nanostructures, one dimensional-BN nanostructures are on the verge of development as new materials to fulfill some necessities for different application areas based on their excellent and unique properties including their tunable surface and bandgap, electronic, optical, mechanical, thermal and chemical stability. Synthesis of high quality boron nitride nanotubes (BNNTs) in large quantities with novel techniques provided greater access, and increased their potential use in nanocomposites, biomedical fields and nanodevices as well as hydrogen uptake applications. In this review, properties and applications of one-dimensional BN (1D) nanotubes, nanofibers and nanorods in hydrogen uptake, biomedical field and nanodevices are discussed in depth. Additionally, research on native and modified forms of BNNTs and also their composites with different materials to further improve electronic, optical, structural, mechanical, chemical and biological properties are also reviewed. BNNTs find many applications in different areas, however, they still need to be further studied for improving the synthesis methods and finding new possible future applications.

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Section: Use Of Bnnts In Biomedical Applicationsmentioning

confidence: 99%

Properties and applications of boron nitride nanotubes

et al. 2022

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“…Binding and solvation energies of the external electrical fieldinduced release of amino acids like glutamic acid, lysine, glycine and serine [117] and those present in collagen [118] were also predicted. Computational studies to understand drug-BNNT interactions have also been documented using a wide range of small molecule therapeutic agents such as efavirenz, an antiretroviral drug [119], isoniazid, an antibacterial compound [120], paracetamol, an antipyretic molecule [121], leflunomide, an immunosuppressant [122], propylthiouracil, an anti-thyroid [123], pyrazinamide, an anti-tuberculosis agent [124] and chitosan [125]. It was found from the MD simulation that the BNNTs can also be used for delivering RNA aptamer [126], vitamin B3, vitamin C [127].…”

Section: Potential Role Of Bnnts As a Growth Factor Delivery Systemmentioning

confidence: 99%

Boron nitride nanotube scaffolds: emergence of a new era in regenerative medicine

Anandhan

Krishnan

2021

Biomed. Mater.

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Tissue engineering scaffolds have transformed from passive geometrical supports for cell adhesion, extension and proliferation to active, dynamic systems that can in addition, trigger functional maturation of the cells in response to external stimuli. Such ‘smart’ scaffolds require the incorporation of active response elements that can respond to internal or external stimuli. One of the key elements that direct the cell fate processes is mechanical stress. Different cells respond to various types and magnitudes of mechanical stresses. The incorporation of a pressure-sensitive element in the tissue engineering scaffold therefore, will aid in tuning the cell response to the desired levels. Boron nitride nanotubes (BNNTs) are analogous to carbon nanotubes and have attracted considerable attention due to their unique amalgamation of chemical inertness, piezoelectric property, biocompatibility and, thermal and mechanical stability. Incorporation of BNNTs in scaffolds confers them with piezoelectric property that can be used to stimulate the cells seeded on them. Biorecognition and solubilization of BNNTs can be engineered through surface functionalization with different biomolecules. Over the years, the importance of BNNT has grown in the realm of healthcare nanotechnology. This review discusses the salient properties of BNNTs, the influence of functionalization on their in vitro and in vivo biocompatibility, and the uniqueness of BNNT-incorporated tissue engineering scaffolds.

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“…The exact same adsorption properties like desorption inside (5, 5) BNNT but more stable adsorption inside (6, 6) and (7, 7) BNNTs, more decrease in the energy gap and more increase in the DM while the drug was adsorbed on the outer surface of (6, 6) and (7, 7) BNNTs was also observed for the PH adsorption on the BNNTs. The more effect on the PA adsorption towards BNNT was further investigated by Z. Iranmanesh-Zarandy et al using MD simulations in terms of change in nanotube's size, length, chirality and temperature [ 344 ]. The binding free energy of PA was increased with an increase in the diameter of the BNNT.…”

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

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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Molecular Dynamics Simulation of Paracetamol Drug Adsorption on Boron Nitride Nanotube: Effects of Temperature, Nanotube Length, Diameter, and Chirality

Cited by 14 publications

References 54 publications

Properties and applications of boron nitride nanotubes

Properties and applications of boron nitride nanotubes

Boron nitride nanotube scaffolds: emergence of a new era in regenerative medicine

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

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