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Therapeutic role of medicinal plants against viral diseases focusing on COVID-19: Application of computational chemistry towards drug design
Papel terapéutico de las plantas medicinales contra enfermedades virales centradas en COVID-19: aplicación de la química computacional al diseño de fármacos
Papel terapêutico das plantas medicinais contra doenças virais com foco no COVID-19: Aplicação da química computacional no design de medicamentos
DOI:
https://doi.org/10.15446/rcciquifa.v53n1.112978Palabras clave:
COVID-19, TMH protein, medicinal plant, DFT (en)COVID-19, proteína TMH, planta medicinal, DFT (es)
COVID-19, proteína TMH, planta medicinal, DFT (pt)
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Introduction: The phytocompounds of curcumin, epicatechin-gallate, luteolin-7- glucoside, and zingerol extracted from Garlic, Turmeric/Curcuma, Green tea, Welsh onion/Leek, and Ginger, respectively, were studied in this paper. Therefore, the purpose of this research is evaluating the effective physicochemical properties of these herbal products to to fight against the SARS-CoV-2 infection. Materials and Methods: The properties of these phytocompounds including dipole moment, thermochemistry, chemical shielding tensors, charge density, electrostatic potential and electron donating and electron accepting through frontier orbitals have been computed due to density functional theory (DFT) and m062x/cc-pvdz pseudo=CEP method towards the drug delivery system. Results and Discussion: T hermochemical properties have evaluated the combined group contribution and atom connectivity index with uncertainties in the estimated property values. The minimum Gibbs free energy of –1014.602×103 and –990.992×103 kcal·mol-1 for luteolin-7-glucoside and epicatechin-gallate, respectively, has been calculated versus dipole moment, which can indicate the most stability of these structures as natural antiviral medications. In fact, it can be established how phytocompounds of allicin, curcumin, epicatechin-gallate, luteolin-7- glucoside, and zingerol extracted from Garlic, Turmeric/Curcuma, Green tea, Welsh onion/Leek, and Ginger, respectively, may act as the efficient antiviral of Coronavirus disease receptor. The NMR analysis has demonstrated the critical points of the principal components of medicinal plants for binding to the active site of TMH (Tyr160-Met-161-Hi162) COVID-19, while each active atom of O or N as the electronegative atoms for binding to the H remarks the maximal shift in all steps in the NMR spectrum. Moreover, UV–VIS spectra reported a positive induction of antioxidant compounds, such as polyphenols and f lavonoids. Conclusions: Thus, these natural drugs may be either a new or safe treatment or even are employed as antiviral nutraceuticals in elevating immunity and producing endurance to virus infections.
Introducción: En este artículo se estudiaron los fitocompuestos de curcumina, galato de epicatequina, luteolina-7-glucósido y zingerol extraídos de ajo, cúrcuma/ cúrcuma, té verde, cebolla galesa/puerro y jengibre, respectivamente. Por tanto, el propósito de esta investigación es evaluar las propiedades fisicoquímicas efectivas de estos productos herbales para luchar contra la infección por SARS-CoV-2. Materiales y métodos: Las propiedades de estos fitocompuestos, incluido el momento dipolar, la termoquímica, los tensores de protección química, la densidad de carga, el potencial electrostático y los orbitales donadores y receptores de electrones a través de la frontera, se han calculado gracias a la teoría funcional de la densidad (DFT) y el pseudo método m062x/cc-pvdz CEP enfocado en el sistema de administración de fármacos. Resultados y Discusión: Las propiedades termoquímicas han evaluado la contribución combinada del grupo y el índice de conectividad atómica con incertidumbres en los valores estimados de las propiedades. La energía libre de Gibbs mínima de –1014,602×103 y –990,992×103 kcal·mol-1 para luteolina7-glucósido y galato de epicatequina, respectivamente, se ha calculado frente al momento dipolar, lo que puede indicar la mayor estabilidad de estas estructuras como Medicamentos antivirales naturales. De hecho, se puede establecer cómo los fitocompuestos de alicina, curcumina, galato de epicatequina, luteolina-7-glucósido y zingerol extraídos de ajo, cúrcuma/cúrcuma, té verde, cebolla galesa/puerro y jengibre, respectivamente, pueden actuar como el eficaz antiviral del receptor de la enfermedad del coronavirus. El análisis de RMN ha demostrado los puntos críticos de los componentes principales de las plantas medicinales para unirse al sitio activo de TMH (Tyr160-Met-161-Hi162) COVID-19, mientras que cada átomo activo de O o N como átomos electronegativos para unirse a la H señala el cambio máximo en todos los pasos en el espectro de RMN. Además, los espectros UV-VIS informaron una inducción positiva de compuestos antioxidantes, como polifenoles y flavonoides. Conclusiones: Por lo tanto, estos medicamentos naturales pueden ser un tratamiento nuevo o seguro o incluso usarse como nutracéuticos antivirales para elevar la inmunidad y producir resistencia a las infecciones virales.
Introdução: Os fitocompostos de curcumina, epicatequina-galato, luteolina-7-glicosídeo e zingerol extraídos de alho, cúrcuma/cúrcuma, chá verde, cebola galesa/ alho-poró e gengibre, respectivamente, foram estudados neste artigo. Portanto, o objetivo desta pesquisa é avaliar as propriedades físico-químicas eficazes desses produtos fitoterápicos no combate à infecção por SARS-CoV-2. Materiais e Métodos: As propriedades desses fitocompostos, incluindo momento de dipolo, termoquímica, tensores de proteção química, densidade de carga, potencial eletrostático e doação e aceitação de elétrons através de orbitais de fronteira foram computadas devido à teoria do funcional de densidade (DFT) e pseudo método m062x/ cc-pvdz CEP para o sistema de entrega de medicamentos. Resultados e Discussão: As propriedades termoquímicas avaliaram a contribuição combinada do grupo e o índice de conectividade atômica com incertezas nos valores estimados das propriedades. A energia livre de Gibbs mínima de –1014,602×103 e –990,992×103 kcal·mol-1 para luteolina-7-glicosídeo e epicatequina-galato, respectivamente, foi calculada versus momento dipolar, o que pode indicar a maior estabilidade dessas estruturas como medicamentos antivirais naturais. Na verdade, pode-se estabelecer como os fitocompostos de alicina, curcumina, epicatequina-galato, luteolina-7-glicosídeo e zingerol extraídos do alho, cúrcuma/curcuma, chá verde, cebola galesa/ alho-poró e gengibre, respectivamente, podem atuar como o eficiente antiviral do receptor da doença por Coronavírus. A análise de RMN demonstrou os pontos críticos dos principais componentes das plantas medicinais para ligação ao sítio ativo do TMH (Tyr160-Met-161-Hi162) COVID-19, enquanto cada átomo ativo de O ou N como átomos eletronegativos para ligação ao H observa o deslocamento máximo em todas as etapas do espectro de RMN. Além disso, os espectros UV-VIS relataram uma indução positiva de compostos antioxidantes, como polifenóis e flavonóides. Conclusões: Assim, esses medicamentos naturais podem ser um tratamento novo ou seguro ou até mesmo serem empregados como nutracêuticos antivirais para aumentar a imunidade e produzir resistência a infecções virais.
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F. Mollaamin, M. Monajjemi, Trapping of toxic heavy metals from water by GN–nanocage: Application of nanomaterials for contaminant removal technique, Journal of Molecular Structure, 1300, 137214 (2024). Doi: https:// doi.org/10.1016/j.molstruc.2023.137214
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