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Mostrando publicaciones 1-20 de 21
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A journey from molecule to physiology and in silico tools for drug discovery targeting the transient receptor potential vanilloid type 1 (TRPV1) channel
Amaya-Rodriguez, Cesar A.; Carvajal-Zamorano, Karina; Bustos, Daniel; Alegría-Arcos, Melissa; Castillo, Karen (2023)The heat and capsaicin receptor TRPV1 channel is widely expressed in nerve terminals of dorsal root ganglia (DRGs) and trigeminal ganglia innervating the body and face, respectively, as well as in other tissues and organs ...
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A study of the oral bioavailability and biodistribution increase of nanoencapsulation-driven delivering radiolabeled anthocyanins
Osvaldt Rosales, Thiécla Katiane; Alves da Silva, Fábio Fernando; Gonzàlez Rivera, Andy; Nascimento dos Santos, Sofia; Bustos, Daniel; Morales-Quintana, Luis; Santos, Hélder A.; Soares Bernardes, Emerson; Fabi, João Paulo (2024)Anthocyanins have antioxidant, anti-inflammatory, and anticancer properties but have limited bioaccessibility and bioavailability due to molecular instability in the gastrointestinal tract. This study evaluated the absorption ...
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Brief tutorial to evaluate molecular cavities in large conformational ensembles: a K2P channel study case
Bustos, Daniel; Palma, Jonathan M.; Vidal, Maira; González, Wendy; Hernández, Erix W. (2021)In structural bioinformatics, computational biology, or any other field where is important to assess cavities, clefts, pores, or grooves in a macromolecular system, it is imperative to perform this evaluation over a ...
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Calcium-alginate-chitosan nanoparticle as a potential solution for pesticide removal, a computational approach
Yáñez, Osvaldo; Alegría-Arcos, Melissa; Suardiaz, Reynier; Morales-Quintana, Luis; Castro, Ricardo I.; Palma-Olate, Jonathan; Galarza, Christian; Catagua-González, Ángel; Rojas-Pérez, Víctor; Urra, Gabriela; Hernández-Rodríguez, Erix W.; Bustos, Daniel (2023)Pesticides have a significant negative impact on the environment, non-target organisms, and human health. To address these issues, sustainable pest management practices and government regulations are necessary. However, ...
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Cost-effective pipeline for a rational design and selection of capsaicin analogues targeting TRPV1 channels
Bustos, Daniel; Galarza, Christian; Ordoñez, Wilson; Brauchi, Sebastian E; Benso, Bruna (2023)Transient receptor potential (TRP) channels constitute a large group of membrane receptors associated with sensory pathways in vertebrates. One of the most studied is TRPV1, a polymodal receptor tuned for detecting heat ...
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Development and evaluation of cross-linked alginate–chitosan–abscisic acid blend gel
Bustos, Daniel; Guzmán, L.; Valdés, Oscar; Muñoz-Vera, Marcelo; Morales-Quintana, Luis; Castro, Ricardo I. (2023)Abscisic acid (ABA) has been proposed to play a significant role in the ripening of noncli macteric fruit, stomatal opening, and response to abiotic stresses in plants, which can adversely affect crop growth and productivity. ...
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Elucidating the structural basis of the intracellular pH sensing mechanism of TASK-2 K2P channels
Bustos, Daniel; Bedoya, Mauricio; Ramírez, David; Concha, Guierdy; Zúñiga, Leandro; Decher, Niels; Hernández-Rodríguez, Erix W.; Sepúlveda, Francisco V.; Martínez, Leandro; González, Wendy (2020)Two-pore domain potassium (K2P) channels maintain the cell’s background conductance by stabilizing the resting membrane potential. They assemble as dimers possessing four transmembrane helices in each subunit. K2P channels ...
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From proteome to potential drugs: integration of subtractive proteomics and ensemble docking for drug repurposing against Pseudomonas aeruginosa RND superfamily proteins
Urra, Gabriela; Valdés-Muñoz, Elizabeth; Suardiaz, Reynier; Hernández-Rodríguez, Erix W.; Palma, Jonathan M.; Ríos-Rozas, Sofía E.; Flores-Morales, Camila A.; Alegría-Arcos, Melissa; Yáñez, Osvaldo; Morales-Quintana, Luis; D’Afonseca, Vívian; Bustos, Daniel (2024)Pseudomonas aeruginosa (P. aeruginosa) poses a significant threat as a nosocomial pathogen due to its robust resistance mechanisms and virulence factors. This study integrates subtractive proteomics and ensemble docking ...
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Intracellular Helix-Loop-Helix domain modulates inactivation kinetics of mammalian TRPV5 and TRPV6 channels
Flores-Aldama, Lisandra; Bustos, Daniel; Cabezas-Bratesco, Deny; Gonzalez, Wendy; Brauchi, Sebastian E (2023)TRPV5 and TRPV6 are calcium-selective ion channels expressed at the apical membrane of epithelial cells. Important for systemic calcium (Ca2+) homeostasis, these channels are considered gatekeepers of this cation ...
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Machine learning-driven classification of urease inhibitors leveraging physicochemical properties as effective filter criteria
Morales, Natalia; Valdés-Muñoz, Elizabeth; González, Jaime; Valenzuela-Hormazábal, Paulina; Palma, Jonathan M.; Galarza, Christian; Catagua-González, Ángel; Yáñez, Osvaldo; Pereira, Alfredo; Bustos, Daniel (2024)Urease, a pivotal enzyme in nitrogen metabolism, plays a crucial role in various microorganisms, including the pathogenic Helicobacter pylori. Inhibiting urease activity offers a promising approach to combating infections ...
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Nature of host–guest interaction of cyclic alcohols in β-cyclodextrin: a molecular view of its structural features
Cantero-López, Plinio; Sánchez, Julio; Páez Meza, Manuel S.; García-Negrete, C.A.; Bustos, Daniel; Yáñez, Osvaldo (2024)Host- guest complexes are commonly found in several disciplines such as biochemistry, cosmetics, food, pharmaceuticals, and the environment. Studying the relationships between host and guest is essential in this context ...
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Novel apocynin regulates TRPV1 activity in the trigeminal system and controls pain in a temporomandibular joint neurogenic model
Mendes Matuiama Machado, Taisa Maria; Gonçalves Aquino, Iara; Franchin, Marcelo; Zarraga, Miguel O.; Bustos, Daniel; Papa Spada, Fernanda; Henrique Napimoga, Marcelo; Clemente-Napimoga, Juliana Trindade; Alencar, Severino Matias; Benso, Bruna; Ballassini Abdalla, Henrique (2024)Objective Herein, we investigate the potential analgesic effect of a newly synthesized chalcone-derived apocynin in a neurogenic pain model. Methods Molecular docking was used to foretell the apocynin binding features ...
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Physicochemical and computational analysis of the melamine resin derivative for the glyphosate absorption from water using Langmuir-type model
Morales-Quintana, Luis; Bustos, Daniel; Gallego, J.; Valdes, O.; Guzmán, L.; Nachtigall, Fabiane M.; Marican, Adolfo; Hernández-Rodríguez, Erix W.; Avila-Salas, Fabian; Bueno-Silva, W.; Santos, Leonardo S.; Castro, R. I. (2022)Conventional pesticides are biosynthetic chemicals that are effectively used for the control of weeds, diseases, and pests worldwide. Among them, glyphosate, one of the most commonly used broad-spectrum herbicides, might ...
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Rational design of hydrogels for cationic antimicrobial peptide delivery: a molecular modeling approach
Pereira, Alfredo; Valdés-Muñoz, Elizabeth; Marican, Adolfo; Cabrera-Barjas, Gustavo; Vijayakumar, Sekar; Valdés, Oscar; Rafael, Diana; Andrade, Fernanda; Abaca, Paulina; Bustos, Daniel; Durán-Lara, Esteban F. (2022)In light of the growing bacterial resistance to antibiotics and in the absence of the development of new antimicrobial agents, numerous antimicrobial delivery systems over the past decades have been developed with the aim ...
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Selective TASK-1 inhibitor with a defined structure–activity relationship reduces cancer cell proliferation and viability
Arévalo, Bárbara; Bedoya, Mauricio; Kiper, Aytug K.; Vergara, Fernando; Ramírez, David; Mazola, Yuliet; Bustos, Daniel; Zúñiga, Rafael; Cikutovic, Rocio; Cayo, Angel; Rinné, Susanne; Ramirez-Apan, M. Teresa; Sepúlveda, Francisco V.; Cerda, Oscar; López-Collazo, Eduardo; Decher, Niels; Zúñiga, Leandro; Gutiérrez, Margarita; González, Wendy (2021)Chemical structures of selective blockers of TASK channels contain aromatic groups and amide bonds. Using this rationale, we designed and synthesized a series of compounds based on 3-benzamidobenzoic acid. These compounds ...
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Selective TASK-1 inhibitor with a defined structure–activity relationship reduces cancer cell proliferation and viability
Arévalo, Bárbara; Bedoya, Mauricio; Kiper, Aytug K.; Vergara, Fernando; Ramírez, David; Mazola, Yuliet; Bustos, Daniel; Zúñiga, Rafael; Cikutovic, Rocio; Cayo, Angel; Rinné, Susanne; Ramirez-Apan, M. Teresa; Sepúlveda, Francisco V.; Cerda, Oscar; López-Collazo, Eduardo; Decher, Niels; Zúñiga, Leandro; Gutierrez, Margarita; González, Wendy (2022)Chemical structures of selective blockers of TASK channels contain aromatic groups and amide bonds. Using this rationale, we designed and synthesized a series of compounds based on 3-benzamidobenzoic acid. These compounds ...
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Structural and transcriptional characterization of pyruvate decarboxylase (PDC) gene family during strawberry fruit ripening process
Hormazabal-Abarza, Francisca; Bustos, Daniel; Rodríguez-Arriaza, Francisca; Sáez, Darwin; Urra, Gabriela; Parra-Palma, Carolina; Méndez-Yáñez, Ángela; Ramos, Patricio; Morales-Quintana, Luis (2024)Strawberry is one of the most popular fruits in the world, because their high fruit quality, especially with respect to the combination of aroma, flavor, color, and nutritional compounds. Pyruvate decarboxylase (PDC) is ...
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Structural implications of H233L and H398P mutations in phospholipase Cζ: a full-atom molecular dynamics study on infertility-associated dysfunctions
Hinostroza, Fernando; Albornoz-Muñoz, Sofía; Vergara, Sebastián; Urra, Gabriela; Araya-Durán, Ingrid; Fissore, Rafael A.; González-Nilo, Fernando Danilo; Bustos, Daniel; Carvacho, Ingrid (2025)Phospholipase Cζ (PLCζ), a sperm-specific enzyme, plays a critical role in mammalian fertilization. Mutations in PLCζ have been linked to male infertility, as they impair its ability to trigger calcium (Ca2+) oscillations ...
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The controlled release of abscisic acid (ABA) utilizing alginate–chitosan gel blends: a synergistic approach for an enhanced small-molecule delivery controller
Valdes, Oscar; Bustos, Daniel; Guzmán, Luis; Muñoz-Vera, Marcelo; Urra, Gabriela; Castro, Ricardo I.; Morales-Quintana, Luis (2024)The integration of abscisic acid (ABA) into a chitosan–alginate gel blend unveils crucial insights into the formation and stability of these two substances. ABA, a key phytohormone in plant growth and stress responses, is ...
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Unraveling the key step in the aroma puzzle: Insights into alcohol acyltransferases in strawberries
Saez, Darwin; Rodríguez-Arriaza, Francisca; Urra, Gabriela; Fabi, João Paulo; Hormazábal-Abarza, Francisca; Méndez-Yáñez, Angela; Castro, Egle; Bustos, Daniel; Ramos, Patricio; Morales-Quintana, Luis (2024)Alcohol acyltransferases (AATs) play a crucial role in catalyzing the transfer of acyl groups, contributing to the diverse aroma of fruits, including strawberries. In this research we identified nine AAT genes in strawberries ...