Estudio de las Propiedades Moleculares y Reactivas del eucaliptol usando la Teoría Funcional de la Densidad DFT B3LYP/6-31G* / Reactive and Molecular properties of eucaliptol using Density Functional Theory DFT B3LYP/6-31G*

Introducción: El eucalipto fue utilizado el 2020 para tratar síntomas del coronavirus, en un intento de comprender el comportamiento reactivo del componente principal el eucaliptol, y con la finalidad de disponer de información preliminar para estudios posteriores, es que se escogió a esta molécula en el presente estudio. Se realizó un estudio químico teórico computacional, se calcularon propiedades moleculares, valores de longitudes de enlace y ángulos, así como propiedades químicas y descriptores químicos de interés en estudios QSAR, de energías y de reactividad. Objetivo: Determinar las propiedades moleculares, y descriptores de reactividad del eucaliptol con el fin de comprender el comportamiento reactivo mediante la Teoría Funcional de la Densidad (DFT). Método: Este estudio computacional utilizo los métodos Hartree Fock y la Teoría Funcional de densidad DFT, las propiedades químicas y descriptores moleculares para el eucaliptol, simulado en condiciones de vacío y en medio etanólico, fueron comparadas con los datos de referencia del Banco de Datos Europeo. Los descriptores ADME se calcularon con la estructura optimizada, usando los servidores en línea SwissADME y ADMETlab. Resultados: En cuanto se refiere a las longitudes de enlace intramolecular se encontró que no hay diferencia estadística significativa entre las longitudes de enlace en los cuatro tratamientos cuánticos. En los orbitales frontera, un band gap de 8,1 eV entre los orbitales HOMO LUMO muestra que la molécula es muy estable, los orbitales HOMO-1 y LUMO+1 de 9,8eV indica que se necesitaría mucha energía para que ocurra una transición electrónica. Conclusión: La teoría DFT B3LYP/6-31G fue aplicada sobre la estructura del eucaliptol, se investigaron algunas propiedades geométricas, electrónicas, de reactividad química y descriptores ADME intentando comprender el comportamiento reactivo de esta molécula, la energía de los orbitales HOMO-LUMO mostraron que la molécula tiene estabilidad energética, y los descriptores ADME sugieren una buena absorción a través de las membranas, finalmente el eucaliptol no es mutagénico desde el punto de vista de la química teórica.

Introduction: Eucalyptol was used in 2020 to treat coronavirus symptoms, in an attempt to understand the reactive behavior of the eucalyptol, a main molecule, and in order to have preliminary information for subsequent studies, this molecule was chosen in this study. A computational theoretical chemical study was carried out, molecular properties, values ​​of bond lengths and angles, as well as chemical properties and chemical descriptors of interest in QSAR, energy and reactivity studies were calculated. Objective: To determine the molecular properties and reactivity descriptors of eucalyptol in order to understand the reactive behavior through the Density Functional Theory (DFT). Method: This computational study used the Hartree Fock methods and the DFT Density Functional Theory, the chemical properties and molecular descriptors for eucalyptol, simulated under vacuum conditions and in ethanolic medium, were compared with the reference data from the Data Bank. European. The ADME descriptors were calculated with the optimized structure, using the online servers SwissADME and ADMETlab. Results: Regarding the intramolecular bond lengths, it was found that there is no statistically significant difference between the bond lengths in the four quantum treatments. In the frontier orbitals, a band gap of 8.1 eV between the HOMO LUMO orbitals shows that the molecule is very stable, the HOMO-1 and LUMO+1 orbitals of 9.8eV indicate that a lot of energy would be needed for a transition to occur. electronics. Conclusion: The DFT B3LYP/6-31G theory was applied to the structure of eucalyptol, some geometric, electronic, chemical reactivity properties and ADME descriptors were investigated trying to understand the reactive behavior of this molecule, the energy of the HOMO-LUMO orbitals showed that the molecule has energetic stability, and the ADME descriptors suggest a good absorption through the membranes, finally eucalyptol is not mutagenic from the point of view of theoretical chemistry.

Eucaliptol: una vista de la medicina tradicional en el siglo xxi / Eucalyptol: a view of traditional medicine in XXI century

El Eucalyptus spp (eucalipto) es un árbol de la familia myrtaceae con diferentes propiedades y usos. El objetivo es conocer las propiedades terapéuticas del aceite de hojas de Eucalyptus globulus y Eucalyptus camaldulensis frente a enfermedades respiratorias. Por ello, se realizó una búsqueda sistemática con lenguaje controlado en artículos de gran relevancia sobre el tema en metabuscadores científicos. La investigación fue viable debido a la presencia de estudios de libre acceso relacionados a las propiedades medicinales del aceite de E. globulus y E. camaldulensis, se comprobó los efectos antifúngicos, antivirales y antibacteriales; y si sus intervenciones son positivas en cuanto a la mejoría de enfermedades de vía respiratoria. Se concluyó que las propiedades medicinales del eucaliptol de E. globulus y E. camaldulensis son beneficiosas para la enfermedad pulmonar obstructiva crónica, asma, para síntomas del COVID-19 e incluso para pacientes con ventilación mecánica.

Eucalyptus spp is a tree of the myrtaceae family with different properties and uses. The objective is to know the therapeutic properties of Eucalyptus globulus and Eucalyptus camaldulensis leaf oil against respiratory diseases. Therefore, a systematic search was carried out with controlled language in articles of great relevance on the subject in scientific meta-search engines. The research was feasible due to the presence of open access studies related to the medicinal properties of E. globulus and E. camaldulensis oil, the antifungal, antiviral and antibacterial effects were tested; and if their interventions are positive in terms of improvement of respiratory tract diseases. It was concluded that the medicinal properties of eucalyptol from E. globulus and E. camaldulensis are beneficial for chronic obstructive pulmonary disease, asthma, COVID-19 symptoms and even for patients on mechanical ventilation.

[Antifungal activity of mouthwashes against Candida albicans and Rhodotorula mucilaginosa: An in vitro study]. / Actividad antifúngica de los enjuagues bucales frente a Candida albicans y Rhodotorula mucilaginosa: un estudio in vitro.

BACKGROUND: Candida albicans and Rhodotorula mucilaginosa are yeasts of clinical importance in the oral cavity. In immunocompromised patients they can cause some pathologies that must be controlled with antimicrobials. AIMS: To evaluate and compare the antimicrobial efficacy of commercially available mouthrinses against strains of C. albicans and R. mucilaginosa. METHODS: The six mouthwashes studied in vitro were formulated (alone or in combination) with chlorhexidine (CHX) 0.12%, CHX 0.1%, CHX 0.05%, cetylpyridinium chloride (CPC) 0.075%, CPC 0.05%, and essential oils. Ten C. albicans and R. mucilaginosa isolates each were studied. The agar diffusion method (Mueller Hinton II), with incubation at 32°C was used to evaluate the antifungal activity. RESULTS: The results of this study indicate that mouthwashes with CHX 0.1%, CHX 0.12%, CHX 0.05% + CPC 0.05%, CHX 0.12% + CPC 0.05% and CPC 0.075% have an antifungal effect against C. albicans and R. mucilaginosa. CHX 0.1% led to the broadest inhibition zone for C. albicans and R. mucilaginosa (25.65±2.39mm and 40.05±3.31mm). Essential oils did not show any antifungal activity. Statistical analysis showed no statistical difference between mouth rinses CHX 0.1%, CHX 0.12% and CHX 0.12% + CPC 0.05% (p=0.0001) against C. albicans and R. mucilaginosa. CONCLUSIONS: Mouthwashes with CHX showed higher antifungal activity against C. albicans and R. mucilaginosa than other mouthwashes studied.

Chemical characterization of Lavandula dentata L. essential oils grown in Uberaba-MG / Caracterização química de óleos essenciais de Lavandula dentata L. cultivados em Uberaba-MG

The essential oils of the different parts of Lavandula dentata L. (inflorescences and aerial part without inflorescences) collected in the city of Uberaba (minas Gerais State) were obtained by hydro distillation, and their chemical composition was determined by gas chromatography coupled to mass spectrometry and compared to the chemical composition of essential oil of Lavandula hybrida and Lavandula officinalis. It was observed that the essential oils of the studied species have varied chemical composition and are composed mainly of monoterpenes. The essential oils of L. hybrida and L. officinalis showed a higher concentration of linalool and linaline acetate, while L. dentata L. presented higher concentration of fenchone, eucalyptol and camphor. Results indicate that the essential oil composition of L. dentata L. grown in Uberaba is similar to those produced in Curitiba - PR, providing a promising perspective for the cultivation and extraction of essential oils of this species in Minas Gerais.(AU)

Os óleos essenciais das diferentes partes de Lavandula dentata L. (inflorescências e parte aérea sem inflorescência) coletados em Uberaba - MG foram obtidos por hidrodestilação, e sua composição química foi determinada por cromatografia gasosa acoplada a espectrometria de massas e comparada à composição química de óleo essencial de Lavandula hybrida e Lavandula officinalis. Observou-se que os óleos essenciais das espécies estudadas possuem composição química variada e são compostos, principalmente, por monoterpenos. Os óleos essenciais de L. hybrida e L. officinalis apresentaram maior concentração de linalol e acetato de linalina, enquanto L. dentata L. apresentou maior concentração de fenchona, eucaliptol e cânfora. Os resultados indicam que os óleos essenciais de L. dentata L. cultivada em Uberaba são semelhantes aos produzidos em Curitiba - PR, tornando-se uma perspectiva promissora para o cultivo e extração de óleos essenciais desta espécie em Minas Gerais.(AU)

Chemical characterization of Lavandula dentata L. essential oils grown in Uberaba-MG / Caracterização química de óleos essenciais de Lavandula dentata L. cultivados em Uberaba-MG

ABSTRACT: The essential oils of the different parts of Lavandula dentata L. (inflorescences and aerial part without inflorescences) collected in the city of Uberaba (minas Gerais State)were obtained by hydro distillation, and their chemical composition was determined by gas chromatography coupled to mass spectrometry and compared to the chemical composition of essential oil of Lavandula hybrida and Lavandula officinalis. It was observed that the essential oils of the studied species have varied chemical composition and are composed mainly of monoterpenes. The essential oils of L. hybrida and L. officinalis showed a higher concentration of linalool and linaline acetate, while L. dentata L. presented higher concentration of fenchone, eucalyptol and camphor. Results indicate that the essential oil composition of L. dentata L. grown in Uberaba is similar to those produced in Curitiba - PR, providing a promising perspective for the cultivation and extraction of essential oils of this species in Minas Gerais.

RESUMO: Os óleos essenciais das diferentes partes de Lavandula dentata L. (inflorescências e parte aérea sem inflorescência) coletados em Uberaba - MG foram obtidos por hidrodestilação, e sua composição química foi determinada por cromatografia gasosa acoplada a espectrometria de massas e comparada à composição química de óleo essencial de Lavandula hybrida e Lavandula officinalis. Observou-se que os óleos essenciais das espécies estudadas possuem composição química variada e são compostos, principalmente, por monoterpenos. Os óleos essenciais de L. hybrida e L. officinalis apresentaram maior concentração de linalol e acetato de linalina, enquanto L. dentata L. apresentou maior concentração de fenchona, eucaliptol e cânfora. Os resultados indicam que os óleos essenciais de L. dentata L. cultivada em Uberaba são semelhantes aos produzidos em Curitiba - PR, tornando-se uma perspectiva promissora para o cultivo e extração de óleos essenciais desta espécie em Minas Gerais.