Browsing by Author "Caballero, Julio"

Now showing 1 - 6 of 6
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    3D-QSAR Modeling of Non-peptide Antagonists for the Human Luteinizing Hormone-releasing Hormone Receptor
    (2013) Tundidor Camba, Alain; Caballero, Julio; Coll Herrera, Deysma
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    Chalcone derivatives as non-canonical ligands of TRPV1
    (2019) Benso, Bruna; Bustos, Daniel; Zarraga, Miguel O.; González, Wendy; Caballero, Julio; Brauchi, Sebastián
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    Inclusion complexes containing poly(epsilon-caprolactone)diol and cyclodextrins. Experimental and theoretical studies
    (2009) Saldías, César; Gargallo Gómez, Ligia Teresita; Sandoval, Claudia; Leiva Campusano, Ángel; Radić Foschino, Deodato D.; Caballero, Julio; Saavedra, Mario; Gonzalez-Nilo, Fernando D.
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    Quantitative Structure-Activity Relationship of Organosulphur Compounds as Soybean 15-Lipoxygenase Inhibitors Using CoMFA and CoMSIA
    (WILEY-BLACKWELL PUBLISHING, INC, 2010) Caballero, Julio; Fernandez, Michael; Coll, Deysma
    Three-dimensional quantitative structure-activity relationship studies were carried out on a series of 28 organosulphur compounds as 15-lipoxygenase inhibitors using comparative molecular field analysis and comparative molecular similarity indices analysis. Quantitative information on structure-activity relationships is provided for further rational development and direction of selective synthesis. All models were carried out over a training set including 22 compounds. The best comparative molecular field analysis model only included steric field and had a good Q2 = 0.789. Comparative molecular similarity indices analysis overcame the comparative molecular field analysis results: the best comparative molecular similarity indices analysis model also only included steric field and had a Q2 = 0.894. In addition, this model predicted adequately the compounds contained in the test set. Furthermore, plots of steric comparative molecular similarity indices analysis field allowed conclusions to be drawn for the choice of suitable inhibitors. In this sense, our model should prove useful in future 15-lipoxygenase inhibitor design studies.
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    Rosmarinic acid turned α-syn oligomers into non-toxic species preserving microtubules in Raw 264.7 cells
    (2024) Flores, Nicolás; Rivillas-Acevedo, Lina; Caballero, Julio; Melo, Francisco; Caballero, Leonardo; Areche, Carlos; Fuentealba Patiño, Denis Alberto; Aguilar, Felipe; Cornejo, Alberto
    Parkinson's disease (PD) is the second most prevalent neurodegenerative disorder worldwide, and the therapeutic is focused on several approaches including the inhibition of fibril formation by small compounds, avoiding the formation of cytotoxic oligomers. Thus, we decided to explore the capacity of compounds carrying catechol moieties to inhibit the progression of α-synuclein. Overall, the compounds rosmarinic acid (1), carnosic acid (2), carnosol (3), epiisorosmanol (4), and rosmanol (5) avoid the progression of fibril formation assessed by Thiofavine T (ThT), and atomic force microscopy images showed that morphology is influenced for the actions of compounds over fibrillization. Moreover, ITC experiments showed a Kd varying from 28 to 51 µM, the ΔG showed that the reaction between compounds and α-syn is spontaneous, and ΔH is associated with an exothermic reaction, suggesting the interactions of hydrogen bonds among compounds and α-syn. Docking experiments reinforce this idea showing the intermolecular interactions are mostly hydrogen bonding within the sites 2, 9, and 3/13 of α-synuclein, and compounds 1 and 5. Thus, compound 1, rosmarinic acid, interestingly interacts better with site 9 through catechol and Lysines. In cultured Raw 264. 7 cells, the presence of compounds showed that most of them can promote cell differentiation, especially rosmarinic acid, and rosmanol, both preserving tubulin cytoskeleton. However, once we evaluated whether or not the aggregates pre-treated with compounds could prevent the disruption of microtubules of Raw 264.7 cells, only pre-treated aggregates with rosmarinic acid prevented the disruption of the cytoskeleton. Altogether, we showed that especially rosmarinic acid not only inhibits α-syn but stabilizes the remaining aggregates turning them into not-toxic to Raw 264.7 cells suggesting a main role in cell survival and antigen processing in response to external α-syn aggregates.