Modelling bovine serum albumin inside carbon nanotubes

Thamwattana, Ngamta; Baowan, Duangkamon; Cox, Barry J.

doi:10.1039/c3ra43991g

Cited by 13 publications

(12 citation statements)

References 31 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…Here, we apply continuum approximation, atoms are assumed to be uniformly distributed over the surfaces of the two interacting molecules, to evaluate the interaction energy between two well-defined molecules by performing double integral over the surface of each molecule. From the work of Thamwattana et al [26], the interaction energy is given by ( ) ( )…”

Section: Mathematical Modelmentioning

confidence: 99%

“…Here, we assume ACh structure modelled as two-connected spheres, the larger sphere centred at the origin point with radius . From the work of Thamwattana et al [26], the interaction energy between a spherical molecule and a cylindrical nanotube is given as…”

Section: Insertion Of Ach As Two-connected Spheres Into Swcntmentioning

confidence: 99%

“…The Integral n T can be expressed in terms of To obtain and evaluate the interaction energy for each configuration as shown in Figure 3, we need to determine the potential energy arising from the specific atom at point P inside the cylindrical nanotube as shown in Figure 2(c) (this atom is withing the volume of RAV). From Thamwattana's work et al [26], the interaction energy between a cylindrical molecule and a cylindrical nanotube given as…”

Section: 6 N =mentioning

confidence: 99%

See 2 more Smart Citations

Modelling of the Usefulness of Carbon Nanotubes as Antiviral Compounds for Treating Alzheimer Disease

Garalleh¹

2018

AAD

View full text Add to dashboard Cite

The new generations of nano-devices successfully apply with great promise as drug carriers in the treatment of different diseases. The proposed model aims to determine the pharmacological targets and evaluate the bio-safety of usefulness of carbon nanotube conjugated with two different antiviral compounds, Acetylcholine and Ravastigmine, for treating Alzheimer disease. We also obtain the medicinal model mathematically to evaluate the interaction energy arising from encapsulation of each antiviral compound inside the single-walled carbon nanotube. Acetylcholine is modelled as two-connected spheres, while Ravastigmine has two possible structures which are an ellipsoid and cylinder, all interacting with the interior wall of single-walled carbon nanotubes with variant radii r c. Our calculations show that the single-walled carbon nanotube of radius r c greater than 3.391 Å that will accept both drugs which are quite closer to the recent findings.

show abstract

Section: Mathematical Modelmentioning

confidence: 99%

Section: Insertion Of Ach As Two-connected Spheres Into Swcntmentioning

confidence: 99%

Section: 6 N =mentioning

confidence: 99%

See 1 more Smart Citation

Modelling of the Usefulness of Carbon Nanotubes as Antiviral Compounds for Treating Alzheimer Disease

Garalleh¹

2018

AAD

View full text Add to dashboard Cite

show abstract

“…These authors predict that the silica pores with radii lying in the range 17.23 and 21.24 Å will only allow lysozyme to be encapsulated. Using the same approach, Thamwattana et al 51 investigate three model configurations for bovine serum albumin to be encapsulated inside carbon nanotubes, as indicated in Figure 6. They conclude that a critical radius of pore or tube is crucial for the design to facilitate maximum loading of proteins and drug molecules.…”

Section: Molecular Selective and Separationmentioning

confidence: 99%

Mathematical modeling of interaction energies between nanoscale objects: A review of nanotechnology applications

Baowan

Hill

2016

Advances in Mechanical Engineering

Self Cite

View full text Add to dashboard Cite

In many nanotechnology areas, there is often a lack of well-formed conceptual ideas and sophisticated mathematical modeling in the analysis of fundamental issues involved in atomic and molecular interactions of nanostructures. Mathematical modeling can generate important insights into complex processes and reveal optimal parameters or situations that might be difficult or even impossible to discern through either extensive computation or experimentation. We review the use of applied mathematical modeling in order to determine the atomic and molecular interaction energies between nanoscale objects. In particular, we examine the use of the 6-12 Lennard-Jones potential and the continuous approximation, which assumes that discrete atomic interactions can be replaced by average surface or volume atomic densities distributed on or throughout a volume. The considerable benefit of using the Lennard-Jones potential and the continuous approximation is that the interaction energies can often be evaluated analytically, which means that extensive numerical landscapes can be determined virtually instantaneously. Formulae are presented for idealized molecular building blocks, and then, various applications of the formulae are considered, including gigahertz oscillators, hydrogen storage in metal-organic frameworks, water purification, and targeted drug delivery. The modeling approach reviewed here can be applied to a variety of interacting atomic structures and leads to analytical formulae suitable for numerical evaluation.

show abstract

“…Com cerca de 66000 Da, trata-se de um polímero fundamental para o transporte de zinco no plasma, ligando-se a cerca de 80% desse metal. Dentre suas vantagens para modificação e utilização, destacam-se a estabilidade e ausência de imunogenicidade [39].…”

Section: Ovoalbumina E Albumina Sérica Bovinaunclassified

Conjugados de ovalbumina e albumina bovina com desferrioxamina e suas interações com íons metálicos

Castro¹

View full text Add to dashboard Cite

2017Ficha Catalográfica Elaborada pela Divisão de Biblioteca e Documentação do Conjunto das Químicas da USP. O ferro é essencial para a vida do ser humano, desempenhando um papel fundamental no metabolismo. Contudo, quando não armazenado em compartimentos biológicos adequados, o metal apresenta um potencial tóxico ao organismo, uma vez que contribui para a formação de espécies reativas de oxigênio. A sobrecarga de ferro é uma condição desfavorável para portadores de algumas disfunções genéticas, como a hemocromatose, ou de anemias crônicas que requeiram transfusões de sangue periódicas, como é o caso da talassemia. Os fármacos atuais que controlam a patologia, como a desferrioxamina (DFO), requerem infusão subcutânea lenta, causando desconforto em pacientes e podendo trazer um série de complicações, como insuficiência hepática e renal.A modificação dessas moléculas com biopolímeros é uma proposta para minimizar efeitos colaterais e aumentar a biodisponibilidade do fármaco no organismo. Dentre esses biopolímeros, destacam-se as albuminas proveniente do soro bovino (BSA) e do ovo (OVA), que têm baixa toxicidade, baixo custo e abundância de sítios reativos, que quando modificados, favorecem reação com a desferrioxamina.Como resultado, houve a reação dos biopolímeros com a desferrioxamina, com mudanças em suas estruturas secundárias e possível dimerização, resultando na formação de conjugados possuem afinidade com íon ferro e capacidade antioxidante semelhante ao fár-maco original, características que tornam os compostos bons candidatos a uma alternativa à terapia de quelação.Os conjugados BSA-DFO e OVA-DFO podem reagir, além do ferro, com gadolínio, fazendo com o que os complexos tenham uma potencial aplicação como agentes de contraste em ressonância magnética de imagem (MRI). Neste trabalho, vimos que o complexo entre Gd(III) e BSA-DFO apresentou uma relaxatividade de 52,92 s -1 mM -1 para T2 e 45,37 s -1 mM -1 para T1 , um valor bem superior aos fármacos disponíveis no mercado, que apresentam relaxatividade entre 4 e 5 s -1 mM -1 , o que foi explicado por sua elevada massa molecular, indicando que poderia ter bons efeitos na qualidade de MRI, com menores doses. Iron is essential for human life, playing a fundamental role in metabolism. However, when not stored in appropriate biological compartments, the metal presents a toxic potential to the body, contributing to the formation of reactive oxygen species (ROS). Iron overload is an unfavorable condition for people with certain genetic disorders, such as hemochromatosis, or chronic anemias that require periodic blood transfusions, as thalassemia. Current drugs that control the pathology, as desferrioxamine, require slow subcutaneous infusion, causing discomfort in patients and may lead to a number of complications, such as hepatic and renal failures. PalavrasAs a result, the biopolymers were reacted with desferrioxamine, with changes in their secondary structures and possible dimerization, resulting in the formation of conjugates with iron ion affinity and antioxid...

show abstract

Modelling bovine serum albumin inside carbon nanotubes

Cited by 13 publications

References 31 publications

Modelling of the Usefulness of Carbon Nanotubes as Antiviral Compounds for Treating Alzheimer Disease

Modelling of the Usefulness of Carbon Nanotubes as Antiviral Compounds for Treating Alzheimer Disease

Mathematical modeling of interaction energies between nanoscale objects: A review of nanotechnology applications

Conjugados de ovalbumina e albumina bovina com desferrioxamina e suas interações com íons metálicos

Contact Info

Product

Resources

About