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2. The effects of halogen elements on the opening of an icosahedral B12 framework

Author

Gong, Liang-Fa, Li, Wei, Osorio, Edison, Wu, Xin-Min, Heine, Thomas, and Liu, Lei

Subjects
Physics - Chemical Physics
Abstract

The fully halogenated or hydrogenated B12X12 (X = H, F, Cl, Br and I) clusters are confirmed to be icosahedral. On the other hand, the bare B12 cluster is shown to have a planar structure. A previous study showed that a transformation from an icosahedron to a plane happens when 5 to 7 iodine atoms are substituted. Later, the transition was confirmed to be seven iodine substitutions based on an infrared spectroscopy study. In this study, we investigated the effects of different halogen atoms on the opening of the B12 icosahedral cage by means of density functional theory calculations. We found that the halogen elements do not have significant effects on the geometries of the clusters. The computed IR spectra show similar representative peaks for all halogen substituted clusters. Interestingly, we found a blue-shift in the IR spectra with the increase in the mass of the halogen atoms. Further, we compared the Gibbs free energies at different temperatures for different halogen atoms. The results show that the Gibbs free energy differences between open and close structures of B12X7 become larger when heavier halogen atoms are present. This interesting finding was subsequently investigated by energy decomposition analysis.

Published
2017
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3. Alkaloid Profiling and Anti-Cholinesterase Potential of Three Different Genera of Amaryllidaceae Collected in Ecuador: Urceolina Rchb., Clinanthus Herb. and Stenomesson Herb.

Author

Tallini, Luciana R., Acosta León, Karen, Chamorro, Raúl, Osorio, Edison H., Bastida, Jaume, Jost, Lou, and Oleas, Nora H.

Subjects
ALZHEIMER'S disease, PLANT diversity, CHEMICAL potential, GALANTHAMINE, ALKALOIDS
Abstract

Ecuador is an important center of biodiversity for the plant subfamily Amaryllidoideae, known for its important bioactive molecules. This study aimed to assess the chemical and biological potential of four different Amaryllidoideae species collected in Ecuador: Urceolina formosa, Urceolina ruthiana, Clinanthus incarnatus, and Stenomesson aurantiacum. Twenty-six alkaloids were identified in the bulb extracts of these species using GC-MS. The extract of S. aurantiacum exhibited the greatest structural diversity and contained the highest amounts of alkaloids, particularly lycorine and galanthamine. Only for this species, identification of all the alkaloids belonging to this chemical profile was not possible. Six of them remain unidentified. The potential of these three Amaryllidoideae genera against Alzheimer's disease was then evaluated by measuring their AChE and BuChE inhibitory activity, revealing that C. incarnatus and U. formosa (from Sucumbíos province) showed the best results with IC50 values of 1.73 ± 0.25 and 30.56 ± 1.56 µg·mL−1, respectively. Molecular dynamic assays were conducted to characterize the possible interactions that occurs among 2-hydroxyanhydrolycorine and the AChE enzyme, concluded that it is stabilized in the pocket in a similar way to galanthamine. This study expands our understanding of the biodiversity of Amaryllidoideae species from Ecuador, highlighting their potential as source of chemical compounds with pharmaceutical applications. [ABSTRACT FROM AUTHOR]

Published
2024
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6. DETERMINACIÓN DE LA CAPACIDAD ANTIOXIDANTE DE UNA CREMA ELABORADA CON EXTRACTO ISOLADO DE CANNABIDIOL DE Cannabis sativa L. (CÁÑAMO)

Author

Arciniegas S., Nataly, Vélez, Carlos, Coloma, Daniela, Osorio, Edison, Arciniegas S., Nataly, Vélez, Carlos, Coloma, Daniela, and Osorio, Edison

Abstract

The present investigation determined the antioxidant activity of a facial antioxidant cream, made with Cannabidiol (CBD) isolated extract. To establish the antioxidant capacity, the 2,2-Diphenyl-1-Picrylhydrazil (DPPH) method was used to aply a triplicate design, in addition, ascorbic acid (AA) was used as a positive control. Antioxidant capacity of the extract and the cream formulated with the CBD extract were terminated spectrometrically, the wavelength used was 517 nm. Seven creams with different CBD concentrations, ranging between 0,5 and 10%, were developed. The percentage of inhibition of the DPPH radical of the CBD extract was 91.93% and for the cream it was 83,00% at the highest concentration of 10,00 mg/mL in both cases. Likewise, the IC50 values ​​of the CBD extract and the cream were established with values ​​of 1.8803±0.188 mg/mL and 2.340±0.034 mg/mL respectively. The present study promotes further investigation of a correct use of CBD isolate extract in cosmetic products with antioxidant benefits., En la presente investigación se determinó la capacidad antioxidante de una crema cosmética facial, elaborada a partir del extracto aislado (isolado) de cannabidiol. Para establecer la capacidad antioxidante. Se utilizó la metodología por 2,2-difenil-1-picrilhidrazilo en un diseño experimental cuantitativo, empleando el ácido ascórbico como control positivo. Se determinó la capacidad antioxidante del extracto de cannabidiol y de la crema formulada con el extracto. Se varió las concentraciones de cannabidiol en la composición de la crema entre 0,5 y 10 %. El porcentaje de inhibición del radical 2,2-difenil-1-picrilhidrazilo por el extracto de cannabidiol fue 91,93 % y cuando formó parte de la crema de 83,0 %, con un contenido de cannabidiol de 333,33 µg/mL. Los valores de IC50 del extracto de cannabidiol y en la crema fueron 62,60 µg ± 6,27 µg/mL y 77,93 ± 1,12 µg/mL, respectivamente. El valor de IC50 del extracto es menor que el de la crema, lo que significa una mayor capacidad antioxidante del extracto isolado de cannabidiol en relación al formulado de la crema en base al extracto.

Published
2024

8. Crystal structure, quantum chemical insights, and molecular docking studies of Naryl-2-(N-disubstituted) acetamide compounds: potential inhibitors for neurodegenerative enzymes

Author

Camargo-Ayala, Lorena, primary, Bedoya, Mauricio, additional, Prent-Peñaloza, Luis, additional, Polo-Cuadrado, Efraín, additional, Osorio, Edison, additional, Brito, Iván, additional, Delgado, Gerzon E., additional, González, Wendy, additional, and Gutierrez, Margarita, additional

Published
2024
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9. Nonlinear optical and spectroscopic properties, thermal analysis, and hemolytic capacity evaluation of quinoline-1,3-benzodioxole chalcone

Author

Polo-Cuadrado, Efraín, primary, Osorio, Edison, additional, Acosta-Quiroga, Karen, additional, Camargo-Ayala, Paola Andrea, additional, Brito, Iván, additional, Rodriguez, Jany, additional, Alderete, Joel B., additional, Forero-Doria, Oscar, additional, Blanco-Acuña, Edgard Fabián, additional, and Gutiérrez, Margarita, additional

Published
2024
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12. Machine Learning to Predict Enzyme–Substrate Interactions in Elucidation of Synthesis Pathways: A Review.

Author

Salas-Nuñez, Luis F., Barrera-Ocampo, Alvaro, Caicedo, Paola A., Cortes, Natalie, Osorio, Edison H., Villegas-Torres, Maria F., and González Barrios, Andres F.

Subjects
MACHINE learning, ARTIFICIAL intelligence, MONTE Carlo method, MOLECULAR dynamics, SUPPORT vector machines, SYNTHETIC biology
Abstract

Enzyme–substrate interactions play a fundamental role in elucidating synthesis pathways and synthetic biology, as they allow for the understanding of important aspects of a reaction. Establishing the interaction experimentally is a slow and costly process, which is why this problem has been addressed using computational methods such as molecular dynamics, molecular docking, and Monte Carlo simulations. Nevertheless, this type of method tends to be computationally slow when dealing with a large search space. Therefore, in recent years, methods based on artificial intelligence, such as support vector machines, neural networks, or decision trees, have been implemented, significantly reducing the computing time and covering vast search spaces. These methods significantly reduce the computation time and cover broad search spaces, rapidly reducing the number of interacting candidates, as they allow repetitive processes to be automated and patterns to be extracted, are adaptable, and have the capacity to handle large amounts of data. This article analyzes these artificial intelligence-based approaches, presenting their common structure, advantages, disadvantages, limitations, challenges, and future perspectives. [ABSTRACT FROM AUTHOR]

Published
2024
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20. In vitro and in silico analysis of galanthine from Zephyranthes carinata as an inhibitor of acetylcholinesterase

Author

Sierra, Karina, primary, de Andrade, Jean Paulo, additional, R. Tallini, Luciana, additional, Osorio, Edison H., additional, Yañéz, Osvaldo, additional, Osorio, Manuel Isaías, additional, Oleas, Nora H., additional, García-Beltrán, Olimpo, additional, de S. Borges, Warley, additional, Bastida, Jaume, additional, Osorio, Edison, additional, and Cortes, Natalie, additional

Published
2022
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24. Towards Bioprospection of Commercial Materials of Mentha spicata L. Using a Combined Strategy of Metabolomics and Biological Activity Analyses

Author

Henao-Rojas, Juan Camilo, primary, Osorio, Edison, additional, Isaza, Stephanie, additional, Madronero-Solarte, Inés Amelia, additional, Sierra, Karina, additional, Zapata-Vahos, Isabel Cristina, additional, Betancur-Pérez, Jhon Fredy, additional, Arboleda-Valencia, Jorge W., additional, and Gallego, Adriana M., additional

Published
2022
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32. Clinopodium nubigenum (Kunth) Kuntze essential oil: Chemical composition, antioxidant activity, and antimicrobial test against respiratory pathogens

Author

Antonio Osorio Edison, Fonseca Andrea, Guerra Pablo, Fernando Noriega Paco, and de Los Ángeles Mosquera Tatiana

Subjects
0301 basic medicine, ABTS, biology, Chemistry, DPPH, 030106 microbiology, Thymus vulgaris, biology.organism_classification, law.invention, 03 medical and health sciences, chemistry.chemical_compound, 030104 developmental biology, law, Drug Discovery, Carvacrol, Food science, Butylated hydroxyanisole, Pulegone, Thymol, Essential oil
Abstract

The essential oil of leaves and flowers of Clinopodium nubigenum (Kunth.) Kuntze (Lamiaceae) collected in the province of Pichincha-Ecuador was steam distilled and analyzed by gas chromatography mass spectrometry (GC/MS) to determine its chemical composition. The majority of the compounds identified were carvacrol acetate (42.1%), carvacrol (20.6%), pulegone (6.3%) and thymol (5.5%). Antioxidant activity was assessed by the assays of diphenylpicrylhydrazyl (DPPH) (IC50: 1.8 μl / ml), 2,2′-azino-bis-3-ethylbenzthiazoline-6-sulphonic acid (ABTS) (IC50: 0.3 μl / ml) and β-carotene (IC50: 0.031 μl / ml) compared to Thymus vulgaris and butylated hydroxyanisole (BHA) as referents. The specie also shows a promising medicinal potential exhibiting significant antibacterial activity at different concentrations against Staphylococcus aureus (2.5% v/v), Streptococcus pyogenes (0.6% v/v), Streptococcus pneumoniae (0.6% v/v) and Streptococcus mutans (0.6% v/v), suggesting an interesting natural alternative in the fight against bacteria that generate resistance to other antibiotics. Key words: Clinopodium nubigenum, gas chromatography mass spectrometry (GC/MS), 2,2′-azino-bis-3-ethylbenzthiazoline-6-sulphonic acid (ABTS), diphenylpicrylhydrazyl (DPPH), antimicrobial test.

Published
2018

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