• 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 ...

  • 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, ...

  • 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. ...

  • 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 ...

  • 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 ...

  • 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 ...

  • 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 ...

  • 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 ...

  • 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 ...