@article{Galaz-Araya2025b,

title = {Theoretical evaluation of a bulky ortho-thioalkyl-azobenzene as an alternative to photocontrol structural cytotoxic effects of metal-free and disulfide oxidized hSOD1 in pathogenesis of ALS},

author = {Constanza Galaz-Araya and Daniel Zúñiga-Núñez and Francisca Salas-Sepúlveda and Alejandra Herrera-Morande and Alexis Aspée and Horacio Poblete and Ricardo A. Zamora },

doi = {10.1039/D4RA08972C},

year  = {2025},

date = {2025-03-24},

urldate = {2025-03-24},

abstract = {This study presents a novel photopharmacological strategy to mitigate the cytotoxic effects of apo-hSOD1S–S, a misfolded protein implicated in neurodegenerative diseases. Using quantum chemical calculations and molecular dynamics simulations, we demonstrate that ortho-thio-substituted azobenzene photoswitches (ortho-TABPs) can be employed to precisely modulate the dynamics of the crucial electrostatic loop (EL) in apo-hSOD1S–S. We establish that larger ortho-S-alkyl substituents on the ortho-TABP enhance its redox stability, favouring the cis conformation through the modulation of the position of the n → π* transition. This stability is crucial for operation within the reducing cellular environment. Furthermore, we demonstrate the successful and consistent photomodulation of EL conformational dynamics in apo-hSOD1S–S through covalent tethering of an ortho-TABP. This control is achieved by leveraging the thermodynamically stable trans conformation of the photoswitch, which allosterically influences the EL and consequently, the geometry of the Zn-binding site, a critical determinant of apo-hSOD1S–S cytotoxicity. This work paves the way for developing targeted therapies for neurodegenerative diseases by demonstrating the precise and effective photomodulation of apo-hSOD1S–S via rationally designed ortho-TABPs.



},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Galaz-Araya2025,

title = {Molecular Dynamics Study on the Influence of the CLK Motif on the Structural Stability of Collagen-Like Peptides Adsorbed on Gold Nanosurfaces},

author = {Constanza Galaz-Araya and Pablo Galaz-Davison and Diego Cortés-Arriagada and Ricardo A. Zamora and Horacio Poblete},

doi = {10.1021/acsomega.4c10450},

issn = {2470-1343},

year  = {2025},

date = {2025-03-18},

journal = {ACS Omega},

volume = {10},

number = {10},

pages = {10366--10374},

publisher = {American Chemical Society (ACS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Zuñiga-Bustos2024,

title = {Unveiling the Potential of RADA16-I Peptide-Coated Silver Nanoparticles for Biomedical Uses: A Computational Study},

author = {Matias Zuñiga-Bustos and Constanza Galaz-Araya and Horacio Poblete},

doi = {10.1039/d4cp03275f},

issn = {1463-9084},

year  = {2024},

date = {2024-12-10},

urldate = {2024-00-00},

journal = {Phys. Chem. Chem. Phys.},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {<jats:p>Nanomaterials, specifically silver nanoparticles (AgNPs), have demonstrated great potential in biomedical applications due to their unique properties, such as antimicrobial activity and conductivity. One promising strategy to improve their biocompatibility...</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{rosales-rojas_self-organization_2022,

title = {Self-Organization Dynamics of Collagen-like Peptides Crosslinking Is Driven by Rose-Bengal-Mediated Electrostatic Bridges},

author = {Roberto Rosales-Rojas and Matías Zuñiga-Bustos and Francisca Salas-Sepúlveda and Constanza Galaz-Araya and Ricardo A. Zamora and Horacio Poblete},

url = {https://www.mdpi.com/1999-4923/14/6/1148},

doi = {10.3390/pharmaceutics14061148},

issn = {1999-4923},

year  = {2022},

date = {2022-05-01},

urldate = {2025-01-02},

journal = {Pharmaceutics},

volume = {14},

number = {6},

pages = {1148},

abstract = {The present work focuses on the computational study of the structural micro-organization of hydrogels based on collagen-like peptides (CLPs) in complex with Rose Bengal (RB). In previous studies, these hydrogels computationally and experimentally demonstrated that when RB was activated by green light, it could generate forms of stable crosslinked structures capable of regenerating biological tissues such as the skin and cornea. Here, we focus on the structural and atomic interactions of two collagen-like peptides (collagen-like peptide I (CLPI), and collagen-like peptide II, (CLPII)) in the presence and absence of RB, highlighting the acquired three-dimensional organization and going deep into the stabilization effect caused by the dye. Our results suggest that the dye could generate a ternary ground-state complex between collagen-like peptide fibers, specifically with positively charged amino acids (Lys in CLPI and Arg in CLPII), thus stabilizing ordered three-dimensional structures. The discoveries generated in this study provide the structural and atomic bases for the subsequent rational development of new synthetic peptides with improved characteristics for applications in the regeneration of biological tissues during photochemical tissue bonding therapies.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{goel_nanoparticle_2019,

title = {Nanoparticle Concentration vs Surface Area in the Interaction of Thiol-Containing Molecules: Toward a Rational Nanoarchitectural Design of Hybrid Materials},

author = {Keshav Goel and Matias Zuñiga-Bustos and Caitlin Lazurko and Erik Jacques and Constanza Galaz-Araya and Francisco Valenzuela-Henriquez and Natalia L. Pacioni and Jean-François Couture and Horacio Poblete and Emilio I. Alarcon},

url = {https://pubs.acs.org/doi/10.1021/acsami.9b03942},

doi = {10.1021/acsami.9b03942},

issn = {1944-8244, 1944-8252},

year  = {2019},

date = {2019-05-01},

urldate = {2025-01-02},

journal = {ACS Applied Materials & Interfaces},

volume = {11},

number = {19},

pages = {17697–17705},

keywords = {},

pubstate = {published},

tppubtype = {article}

}