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Antiviral effect of anthocyanins in vegetables and fruits against viral diseases: Insight to medication design by computational chemistry approaches
Efecto antiviral de las antocianinas en verduras y frutas contra enfermedades virales: información sobre el diseño de medicamentos mediante enfoques de química computacional
Efeito antiviral de antocianinas em vegetais e frutas contra doenças virais: uma visão do projeto de medicamentos por meio de abordagens de química computacional
DOI:
https://doi.org/10.15446/rcciquifa.v54n1.119556Palabras clave:
COVID-19, anthocyanins, ion chelation, DFT (en)COVID-19, antocianinas, quelación iónica, DFT (es)
COVID-19, antocianinas, quelação iônica, DFT (pt)
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Introduction: The probe for ideal medications with absolute antiviral activity against SARS-CoV-2 is still in place, and attention has been recently drawn to medicinal plants. Aims: To evaluate the several molecular targets as points of therapeutic intervention. Methods: Clusters of metal ions of Mg2+, Al3+, Ga3+, Sn2+, Cr3+, Fe3+ joined to anthocyanins in water media were studied for unraveling the color shifting of different complexes of these structures in the low ranges of pH using DFT/B3LYP/6–31G (d,p) method. Results: It has been studied the metal cations diffusing of deprotonating for the anthocyanin (B)-ring of Mal, Peo, Del, Pet, Cya in water and applying the IR method for getting the physico-chemical specifications of intensity, frequency, and absorbance of the compounds, respectively. It has been seen that by increasing the pH, the frequency of Al3+Cya, Ga3+Cya, Mg2+Cya complexes increase between pH ≈1.1-1.5. The change in Gibbs free energy change (ΔG) may be the best indicator of the protection offered by dietary stabilizers on anthocyanins, which demonstrated the best stabilizer among dietary compounds as Del with ΔG = −2.92×10-5 kcal/mol. Furthermore, the partial charges and spin density have been gained by matching the electrostatic potential to atomic charge of O+17, O+16 , and O+7 ions for Mn+(31)Cya, Mn+(32)Del and Mn+(35)Pet, respectively. Conclusions: The anthocyanins discussed in this article indicate robust binding affinities and strong inhibitory molecular interactions with the target proteins and could be well exploited as potential medication candidates with potent multiple antiviral impacts against COVID-19 virus.
Introducción: La investigación de medicamentos ideales con actividad antiviral absoluta contra el SARS-CoV-2 aún está en marcha, y recientemente se ha llamado la atención sobre las plantas medicinales. Objetivos: Evaluar los diversos objetivos moleculares como puntos de intervención terapéutica. Métodos: Se estudiaron grupos de iones metálicos de Mg2+, Al3+, Ga3+, Sn2+, Cr3+, Fe3+ unidos a antocianinas en medios acuosos para desentrañar el cambio de color de diferentes complejos de estas estructuras en los rangos bajos de pH utilizando el método DFT/B3LYP/6–31G (d,p). Resultados: Se ha estudiado la difusión de cationes metálicos de desprotonación para el anillo de antocianina (B) de Mal, Peo, Del, Pet, Cya en agua y se ha aplicado el método IR para obtener las especificaciones fisicoquímicas de intensidad, frecuencia y absorbancia de los compuestos, respectivamente. Se ha visto que al aumentar el pH, la frecuencia de los complejos Al3+Cya, Ga3+Cya, Mg2+Cya aumenta entre pH ≈1,1-1,5. El cambio en el cambio de energía libre de Gibbs (ΔG) puede ser el mejor indicador de la protección ofrecida por los estabilizadores dietéticos sobre las antocianinas, que demostraron ser el mejor estabilizador entre los compuestos dietéticos como Del con ΔG = −2.92×10-5 kcal/mol. Además, las cargas parciales y la densidad de espín se han obtenido al hacer coincidir el potencial electrostático con la carga atómica de los iones O+17, O+16 y O+7 para Mn+(31)Cya, Mn+(32)Del y Mn+(35)Pet, respectivamente. Conclusiones: Las antocianinas analizadas en este artículo indican afinidades de unión robustas y fuertes interacciones moleculares inhibitorias con las proteínas objetivo y podrían ser bien explotadas como posibles candidatos a medicamentos con potentes impactos antivirales múltiples contra el virus COVID-19.
Introdução: A sonda para medicamentos ideais com atividade antiviral absoluta contra SARS-CoV-2 ainda está em andamento, e a atenção foi recentemente atraída para plantas medicinais. Objetivos: Avaliar os vários alvos moleculares como pontos de intervenção terapêutica. Métodos: Clusters de íons metálicos de Mg2+, Al3+, Ga3+, Sn2+, Cr3+, Fe3+ unidos a antocianinas em meio aquoso foram estudados para desvendar a mudança de cor de diferentes complexos dessas estruturas nas baixas faixas de pH usando o método DFT/B3LYP/6–31G (d,p). Resultados: Foi estudada a difusão de cátions metálicos de desprotonação para o anel de antocianina (B) de Mal, Peo, Del, Pet, Cya em água e aplicando o método IR para obter as especificações físico-químicas de intensidade, frequência e absorbância dos compostos, respectivamente. Foi observado que ao aumentar o pH, a frequência dos complexos Al3+Cya, Ga3+Cya, Mg2+Cya aumenta entre pH ≈1,1-1,5. A mudança na mudança de energia livre de Gibbs (ΔG) pode ser o melhor indicador da proteção oferecida pelos estabilizadores dietéticos em antocianinas, que demonstraram o melhor estabilizador entre os compostos dietéticos como Del com ΔG = −2.92×10-5 kcal/mol. Além disso, as cargas parciais e a densidade de spin foram obtidas ao combinar o potencial eletrostático com a carga atômica dos íons O+17, O+16 e O+7 para Mn+(31)Cya, Mn+(32)Del e Mn+(35)Pet, respectivamente. Conclusões: As antocianinas discutidas neste artigo indicam afinidades de ligação robustas e fortes interações moleculares inibitórias com as proteínas alvo e podem ser bem exploradas como potenciais candidatos a medicamentos com múltiplos impactos antivirais potentes contra o vírus COVID-19.
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