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Drug delivery using doping of boron nitride nanosensor towards releasing chloroquine drug in the cells: A promising method for overcoming viral disease
Administración de fármacos mediante dopaje de nanosensor de nitruro de boro para liberar el fármaco cloroquina en las células: un método prometedor para superar la enfermedad viral
Entrega de medicamentos usando dopagem de nanosensor de nitruro de boro para liberação de cloroquina nas células: um método promissor para superar doenças virais
DOI:
https://doi.org/10.15446/rcciquifa.v53n2.114450Palabras clave:
Chloroquine, Drug delivery, COVID–19, X–B4N10 (X=Al/C/Si) (en)cloroquina, administración de fármacos, COVID–19, X–B4N10 (X=Al/C/Si) (es)
cloroquina, Drug delivery, COVID–19, X–B4N10 (X=Al/C/Si) (pt)
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Introduction: Chloroquine drug as the SARS-CoV-2’s primary protease which can prevent in vitro viral duplication of all diverse experiments to now. Chloroquine drug is an anti-viral drug enlarged by Pfizer which can operate as an orally effective 3C-like protease inhibitor. Materials and Methods: In this work, chloroquine drug has been evaluated in forbiddance of coronavirus across trapping on the boron nitride nanocage (B4N10_NC) functionalized with some atoms as the drug delivery procedure owing to the direct electron transfer principle which can be illustrated by quantum mechanics method of density functional theory (DFT). Results and Discussion: As a matter of fact, it was performed the theoretical method of the B3LYP/6-311+G (d,p) to account the aptitude of B4N10_NC for grabbing Chloroquine drug via density of electronic states, nuclear quadrupole resonance, nuclear magnetic resonance, and thermodynamic specifications. Finally, the resulted amounts illustrated that using B4N10_NC functionalized with aluminum (Al), carbon (C), silicon (Si) for adsorbing Chloroquine drug towards formation of Chloroquine @Al–B4N10_NC, Chloroquine @C–B4N10_NC, Chloroquine @Si– B4N10_NC might provide the reasonable formula in drug delivery technique which is able to be fulfilled by quantum mechanics computations due to physicochemical properties of PDOS, NMR, NQR, and IR spectrum. Conclusions: Here, we used network pharmacology, metabolite analysis, and molecular simulation to figure out the biochemical basis of the health-raising influence of Chloroquine drug through drug delivery with B4N10_NC. This research article peruses the drug ability, metabolites, and potential interaction of Chloroquine drug with Coronavirus-induced pathogenesis.
Introducción: El fármaco cloroquina es la proteasa primaria del SARS-CoV-2 que puede prevenir la duplicación viral in vitro de todos los experimentos diversos hasta ahora. El fármaco cloroquina es un fármaco antiviral ampliado por Pfizer que puede funcionar como un inhibidor de la proteasa similar al 3C eficaz por vía oral. Materiales y métodos: en este trabajo, el fármaco cloroquina se ha evaluado para prevenir el coronavirus mediante la captura en la nanojaula de nitruro de boro (B4N10_NC) funcionalizada con algunos átomos como procedimiento de administración del fármaco debido al principio de transferencia directa de electrones que puede ilustrarse mediante la mecánica cuántica. Método de teoría funcional de la densidad (DFT). Resultados y Discusión: De hecho, se realizó el método teórico del B3LYP/6-311+G (d,p) para dar cuenta de la aptitud de B4N10_NC para capturar la droga cloroquina a través de la densidad de estados electrónicos, resonancia cuadrupolo nuclear, resonancia magnética nuclear y especificaciones termodinámicas. Finalmente, las cantidades resultantes ilustraron que el uso de B4N10_NC funcionalizado con aluminio (Al), carbono (C), silicio (Si) para adsorber el fármaco cloroquina hacia la formación de cloroquina @Al–B4N10_NC, cloroquina @C–B4N10_NC, cloroquina @Si–B4N10_NC podría proporcionar la fórmula razonable en la técnica de administración de fármacos que puede cumplirse mediante cálculos de mecánica cuántica debido a las propiedades fisicoquímicas de PDOS, NMR, NQR y espectro IR. Conclusiones: Aquí utilizamos farmacología de red, análisis de metabolitos y simulación molecular para descubrir la base bioquímica del efecto saludable del medicamento cloroquina a través de la administración de fármacos con B4N10_NC. Este artículo de investigación examina detenidamente la capacidad del fármaco, los metabolitos y la posible interacción del fármaco cloroquina con la patogénesis inducida por el coronavirus.
Introdução: A droga cloroquina como a protease primária do SARS-CoV-2 que pode prevenir a duplicação viral in vitro de todos os diversos experimentos até agora. O medicamento cloroquina é um medicamento antiviral ampliado pela Pfizer que pode operar como um inibidor de protease semelhante ao 3C por via oral. Materiais e Métodos: Neste trabalho, a droga cloroquina foi avaliada na proibição do coronavírus através do aprisionamento na nanogaiola de nitruro de boro (B4N10_ NC) funcionalizada com alguns átomos como procedimento de entrega da droga devido ao princípio de transferência direta de elétrons que pode ser ilustrado pela mecânica quântica, método da teoria do funcional da densidade (DFT). Resultados e Discussão: Na verdade, foi realizado o método teórico do B3LYP/6-311+G (d,p) para contabilizar a aptidão do B4N10_NC para capturar a droga Cloroquina via densidade de estados eletrônicos, ressonância quadrupolo nuclear, ressonância magnética nuclear e especificações termodinâmicas. Finalmente, os valores resultantes ilustraram que o uso de B4N10_NC funcionalizado com alumínio (Al), carbono (C), silício (Si) para adsorver o medicamento Cloroquina para a formação de Cloroquina @Al – B4N10_NC, Cloroquina @ C – B4N10_NC, Cloroquina @ Si – B4N10_NC pode fornecer a fórmula razoável na técnica de entrega de medicamentos que pode ser realizada por cálculos de mecânica quântica devido às propriedades físico-químicas do espectro PDOS, RMN, NQR e IR. Conclusões: Aqui, usamos farmacologia de rede, análise de metabólitos e simulação molecular para descobrir a base bioquímica da influência do medicamento Cloroquina na melhoria da saúde por meio da entrega de medicamentos com B4N10_NC. Este artigo de pesquisa examina a capacidade do medicamento, os metabólitos e a interação potencial do medicamento Cloroquina com a patogênese induzida pelo Coronavírus.
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E.M. Sarasia, S. Afsharnezhad, B. Honarparvar, F. Mollaamin, M. Monajjemi, Theoretical study of solvent effect on NMR shielding tensors of luciferin derivatives, Physics and Chemistry of Liquids, 49(5), 561-571 (2011). Doi: https://doi.org/10.1080/00319101003698992 DOI: https://doi.org/10.1080/00319101003698992
F. Mollaamin, M. Monajjemi, S. Salemi, M.T. Baei, A dielectric effect on normal mode analysis and symmetry of BNNT nanotube, Fullerenes, Nanotubes and Carbon Nanostructures, 19(3), 182-196 (2011). Doi: https://doi.org/10.1080/15363831003782932 DOI: https://doi.org/10.1080/15363831003782932
M.A.A. Zadeh, H. Lari, L. Kharghanian, E. Balali, R. Khadivi, H. Yahyaei, F. Mollaamin, M. Monajjemi, Density functional theory study and anti-cancer properties of Shyshaq plant: In viewpoint of nano biotechnology, Journal of Computational and Theoretical Nanoscience, 12(11), 4358-4367 (2015). Doi: https://doi.org/10.1166/jctn.2015.4366 DOI: https://doi.org/10.1166/jctn.2015.4366
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M. Monajjemi, M. Noei, F. Mollaamin, Design of fMet-tRNA and calculation of its bonding properties by quantum mechanics, Nucleosides, Nucleotides & Nucleic Acids, 29(9), 676-683 (2010). Doi: https://doi.org/10.1080/15257771003781642 DOI: https://doi.org/10.1080/15257771003781642
F. Mollaamin, Features of parametric point nuclear magnetic resonance of metals implantation on boron nitride nanotube by density functional theory/electron paramagnetic resonance, Journal of Computational and Theoretical Nanoscience, 11(11), 2393-2398 (2014). Doi: https://doi.org/10.1166/jctn.2014.3653 DOI: https://doi.org/10.1166/jctn.2014.3653
A. Tahan, F. Mollaamin, M. Monajjemi, Thermochemistry and NBO analysis of peptide bond: Investigation of basis sets and binding energy, Russian Journal of Physical Chemistry A, 83(4), 587-597 (2009). Doi: https://doi.org/10.1134/S003602440904013X DOI: https://doi.org/10.1134/S003602440904013X
F. Mollaamin, M. Monajjemi, B5N10 nanocarrier functionalized with Al, C, Si atoms: A drug delivery method for infectious disease remedy, OBM Genetics, 8(1), 214 (2024). Doi: https://doi.org/10.21926/obm.genet.2401214 DOI: https://doi.org/10.21926/obm.genet.2401214
F. Mollaamin, M. Monajjemi, Bone therapy through drug delivery of chelated [bisphosphonate-metal ions] adsorbed on the surface of carbon nanotubes, Revista Colombiana de Ciencias Químico-Farmacéuticas, 52(2), 741-765 (2023). Doi: https://doi.org/10.15446/rcciquifa.v52n2.110734
F. Mollaamin, M. Monajjemi, Harmonic linear combination and normal mode analysis of semiconductor nanotubes vibrations, Journal of Computational and Theoretical Nanoscience, 12(6), 1030-1039 (2015). Doi: https://doi.org/10.1166/jctn.2015.3846 DOI: https://doi.org/10.1166/jctn.2015.3846
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