In Silico Repositioning of Various Autoinducer Types as Potential Regulators of the Bacterial Quorum Sensing Network in Pseudomonas aeruginosa: Molecular Docking, Pharmacophore Mapping, and Molecular Dynamics Approaches Gustavo A. Barraza, Ciro E. Rozo, Julio R. Maza, Nestor J. Cubillan, Carlos Mario Melendez Gomez Advanced Theory and Simulations, 2026 Pseudomonas aeruginosa , a notorious gram‐negative pathogen, exhibits extensive antibiotic resistance and is a prominent cause of nosocomial infections. Given the urgency of addressing this challenge, exploring therapeutic alternatives to mitigate virulence factors is imperative. This study utilizes in silico analysis to probe the interactions between synthetic autoinducers and pivotal proteins (LasR, QscR, RhlR, and PqsR) within P. aeruginosa Quorum Sensing network. Unveiling distinct binding modes and active site selectivity, it sheds light on protein‐specific regulation design for tailored therapies. LasR and RhlR demonstrate stabilization through flexible complex structures, with LasR favoring π‐ion and π–π stacking interactions, potentially linked to hydrophobic pocket modifications, while RhlR relies on hydrogen bonds for stability. In contrast, QscR and PqsR prefer long side chains and π‐type interactions, altering the hydrophobic pocket without inducing flexibility, with minimal hydrogen bond formation. These insights underscore the potential for personalized therapeutic interventions targeting bacterial virulence factor.
Evaluation of the adsorption capacity of crude diatomite in the removal of Losartan from synthetic aqueous solutions Maria A. Castellar Contreras, Néstor J. Cubillán Acosta, Grey C. Castellar Ortega Universitas Scientiarum, 2025 The presence of emerging contaminants, such as pharmaceuticals, in different water sources has been increasingly studied in recent years due to their long-term negative effects on the environment and human health. Considering that conventional wastewater treatment methods are unable to adequately remove these contaminants, it is necessary to explore alternative solutions. In this study, the adsorption capacity of raw diatomite in the removal of Losartan from synthetic aqueous solutions was evaluated. A factorial experimental design was applied to assess the effect of initial Losartan concentration (5 mg/L, 10 mg/L, 20 mg/L, 30 mg/L, 40 mg/L, and 50 mg/L), initial solution pH (5, 7, and 9), and adsorbent dose (250 mg/100 mL, 500 mg/100 mL, and 1000 mg/100 mL) on adsorption capacity of diatomite and removal efficiency at constant temperature. In addition, the inorganic functional groups of diatomite and Losartan were analyzed using Fourier transform infrared spectroscopy (FTIR), and the point of zero charge (PZC) of the material was determined to establish possible correlation with equilibrium behavior. The experimental data were fitted to the Freundlich isotherm model to describe the adsorption process. The adsorption results showed that diatomite achieved a maximum removal percentage of 98.26 % with an adsorbent dose of 1000 mg/100 mL, an initial Losartan concentration of 30 mg/L, and a pH of 5. Average removal exceeded 90.0 % in most experimental conditions. Adsorption capacity increased with initial Losartan concentrations and lower adsorbent doses. The Freundlich model confirmed that the adsorption process was favorable. These findings demonstrate that diatomite exhibits high removal percentage efficiency and adsorption capacity for the elimination of Losartan, supporting its potential as a suitable adsorbent material for the elimination of pharmaceutical emerging contaminants.
Molecular and Descriptor Spaces for Predicting Initial Rate of Catalytic Homogeneous Quinoline Hydrogenation with Ru, Rh, Os, and Ir Catalysts Rodolfo Izquierdo, Rafael Zadorosny, Merlín Rosales, Yovani Marrero-Ponce, Néstor Cubillan ACS Omega, 2025 Developing highly active catalysts for quinoline hydrogenation is crucial for efficient hydrogen carrier technologies and clean fossil fuel hydrodenitrogenation. In this work, we employed Tensor Algebra-based 3D-Geometrical Molecular Descriptors (QuBiLS-MIDAS) to develop Quantitative Structure–Property Relationship (QSPR) models predicting the initial rate of homogeneous quinoline hydrogenation catalyzed by transition metal complexes of Ru, Rh, Os, and Ir. A data set of 32 catalytic precursors was used: 25 for model training (training set) and 7 for external validation (testing set). Multiple linear regression analysis yielded a model with good predictive ability for the training set (R2 = 0.90) and satisfactory external validation for the testing set (QEXT2 = 0.86). The model’s descriptors highlighted the importance of hardness, softness, electrophilicity, and mass in predicting catalytic activity. The virtual screening revealed that Rh and Ir complexes with π-acidic ligands (e.g., olefins, diolefins, and η5-Cp) and nitrile ligands exhibited the highest predicted catalytic activity, suggesting potential for further improvement through ligand structural modification. Notably, iridium complexes, particularly those with tri(cyclopropyl)phosphine ligands, demonstrated significant potential for hydrogen storage, transport, and production, underscoring their relevance in sustainable energy systems. These findings demonstrate the potential of the QuBiLS-MIDAS approach for in silico design of efficient catalysts for quinoline hydrogenation processes.
Moisture content determination along production line of ibuprofen soft gelatin capsule manufacturing by near infrared spectroscopy and ensemble deep neural networks Alejandro Romero, Joe Villa‐Medina, Jorge Ropero, Néstor Cubillán Canadian Journal of Chemical Engineering, 2025 In the manufacturing process of ibuprofen soft gelatin capsules, controlling moisture content at each production line stage, including in their components—gelatin, fill content, and shell—is vital to ensure quality and stability. This study developed and assessed an analytical method for rapid and non‐destructive moisture determination using near‐infrared spectroscopy (NIRS) coupled with deep neural networks (DNN) on all stages of the ibuprofen production line. The NIRS‐DNN classifier models were able to distinguish between the three components, achieving accuracy scores of up to 99%. The DNN models for moisture quantification also demonstrated high accuracy, with R2 values exceeding 0.997 across all production stages and prediction errors to those of previously reported models. A significant advantage of the NIRS‐DNN approach was its ability to maintain accuracy over a wide moisture concentration range, from 7% to 48%. The ensemble model, NIRS‐EDNN, seamlessly integrated classification and quantification, revealing its potential for real‐time process control in soft gel manufacturing. The comprehensive sampling approach ensured a diverse representation of moisture content, thereby enhancing the understanding of its impact on the final product stability, demonstrating that this methodology is potentially applicable to any soft gelatin capsule tracking worldwide.
Synergistic enhancement of mechanical and superconducting performance in YBCO/Ag composite through one-pot synthesis and fiber-based densification MP Brambilla, EAS Duran, AP Arrieta, M Motta, LBS Da Silva, ... Ceramics International , 2026 2026
Microwave-assisted heat treatment of Y 3 Ba 5 Cu 8 O 18 phase: Toward sustainable processing of high-temperature superconductors AL Pessoa, R Izquierdo, A Pulgar Arrieta, VC Solano Reynoso, ... Journal of Electroceramics, 1-17 , 2026 2026
Bridging Superconductors With United Nations Development Goals: Perspectives and Applications EAS Duran, A Pulgar, R Izquierdo, DM Koblischka, A Koblischka‐Veneva, ... physica status solidi (a) 223 (7), e202500942 , 2026 2026
Resistive states due to the interplay of flux flow and vortex dynamics in artificially defected granular superconductors within the Ginzburg–Landau theory T Benites, A Presotto, A Guiráo Presotto, J Barba-Ortega, A Luiz Malvezzi, ... Journal of Physics: Condensed Matter 38 (9), 095702 , 2026 2026
Microwave-assisted ceramic calcination and sintering process: an alternative heat treatment to save energy AL Pessoa, R Izquierdo, A Pulgar, VCS Reynoso, FB Zadorosny, ... 2025
Molecular and descriptor spaces for predicting initial rate of catalytic homogeneous quinoline hydrogenation with ru, rh, os, and ir catalysts R Izquierdo, R Zadorosny, M Rosales, Y Marrero-Ponce, N Cubillan ACS omega 10 (18), 18312-18331 , 2025 2025 Citations: 3
Superconductivity and the Sustainable Development Goals (SDGs): A Challenge for Researchers in Superconductivity MR Koblischka, DM Koblischka, A Koblischka-Veneva, EAS Duran, ... Sustainability 17 (9), 4068 , 2025 2025 Citations: 2
A detailed DFT theoretical investigation of the mechanism of quinoline hydrogenation catalyzed by a (1, 5-cyclooctadiene) rhodium (I) complex M Rosales, F Arrieta, P Baricelli, A Colina, R Izquierdo Catalysis Today 447, 115160 , 2025 2025 Citations: 4
Bridging superconductors with UN development goals: perspectives and applications EAS Duran, A Pulgar, R Izquierdo, DM Koblischka, A Koblischka-Veneva, ... arXiv preprint arXiv:2409.17307 , 2024 2024 Citations: 3
La teoría del funcional de la densidad para el estudio de análogos novedosos del N-dicloroaralquil-2-aminoindano con actividad doparminérgica central M Velasquez, A Albarracin, L Angel, R Izquierdo, M Ramírez, B Migliore, ... Revista de la Facultad de Farmacia 86 (3) , 2023 2023
Effect of the compound N-2, 6-dichloro-aralkyl-2-aminoindane on the stereotyped behavior of rats. Selective action on the central dopaminergic system in the basal ganglia over … MV Velásquez, AE Albarracín, K Boscán, LB Ángel, RE Izquierdo, ... Investigación Clínica 64 (1), 15-27 , 2023 2023
Efecto del compuesto N-2, 6-dicloro-aralquil-2-Aminoindano en la conducta estereotipada de ratas. Acción dopaminérgica selectiva central sobre los ganglios basales más que en … MV Velásquez, AE Albarracín, K Boscán, LB Ángel, RE Izquierdo, ... Investigación Clínica 64 (1), 15-27 , 2023 2023
Do certain imidazolium-based ionic liquid ion pairs/mordenite capture H2S by conformational traps? An ONIOM-DFT study R Izquierdo, G Chacón, N Cubillán, H Stassen Microporous and Mesoporous Materials 341, 112053 , 2022 2022
Original Research Article ONIOM2-DFT study of N2, O2 and NO interaction with Ce-MOR: Ac-tive sites and thermodynamics R Izquierdo, A Pérez, N Cubillán 2022
Substituted heterocycles as new candidates for liquid organic hydrogen carriers: In silico design from DFT calculations R Izquierdo, N Cubillan, M Guerra, M Rosales International Journal of Hydrogen Energy 46 (34), 17853-17870 , 2021 2021 Citations: 18
Estudio ONIOM2-DFT de la interacción de N2, O2 y NO con Ce-MOR: sitios activos y termodinámica R Izquierdo, N Cubillán, AP Pérez Prospectiva 19 (1) , 2021 2021
Interacción de derivados de fenilhidrazona con aniones: efecto de los sustituyentes en el grupo fenilo G Ramírez-Valbuena, M Chirinos-Iguarán, K Boscan-Melean, R Izquierdo, ... Prospectiva 17 (1), 7-16 , 2019 2019
Agentes dopaminérgicos centrales análogos N-aralquil metoxilados del 2-aminoindano G Suárez Bozo, M Sanguino Díaz, G Lucena, M Ocampo Hernández, ... Revista Colombiana de Ciencias Químico-Farmacéuticas 47 (2), 233-253 , 2018 2018
Novel 11, 12H-dihydronaphthalene [1, 2-b] quinoline as Atypical Antipsychotic MMR Moran, JE Angel Guio, NH Cano, B del Carmen Migliore, ... Letters in Drug Design & Discovery 15 (3), 294-303 , 2018 2018 Citations: 5
Síntesis y evaluación farmacológica de novedosos agentes dopaminérgicos centrales análogos del N-dicloroaralquil-2-aminoindano L Montero, M Velásquez, J Caldera, M Vera, C Blanco, LA Migliore, ... Revista de la Facultad de Farmacia 81 (1 y 2), 41-50 , 2018 2018 Citations: 3
MOST CITED SCHOLAR PUBLICATIONS
Kinetics and mechanisms of homogeneous catalytic reactions. Part 12. Hydroalcoxycarbonylation of 1-hexene using palladium/triphenylphosphine systems as catalyst precursors M Rosales, I Pacheco, J Medina, J Fernández, A González, R Izquierdo, ... Catalysis Letters 144 (10), 1717-1727 , 2014 2014 Citations: 50
Direct catalytic decomposition of NO with Cu–ZSM-5: A DFT–ONIOM study R Izquierdo, LJ Rodríguez, R Añez, A Sierraalta Journal of Molecular Catalysis A: Chemical 348 (1-2), 55-62 , 2011 2011 Citations: 31
Kinetics and Mechanisms of Homogeneous Catalytic Reactions. Part 14. Hydroformylation of 1-hexene with formaldehyde catalyzed by a cationic bis (diphosphine) rhodium complex M Rosales, H Pérez, F Arrieta, R Izquierdo, C Moratinos, PJ Baricelli Journal of Molecular Catalysis A: Chemical 421, 122-130 , 2016 2016 Citations: 21
Substituted heterocycles as new candidates for liquid organic hydrogen carriers: In silico design from DFT calculations R Izquierdo, N Cubillan, M Guerra, M Rosales International Journal of Hydrogen Energy 46 (34), 17853-17870 , 2021 2021 Citations: 18
Novel 11, 12H-dihydronaphthalene [1, 2-b] quinoline as Atypical Antipsychotic MMR Moran, JE Angel Guio, NH Cano, B del Carmen Migliore, ... Letters in Drug Design & Discovery 15 (3), 294-303 , 2018 2018 Citations: 5
A detailed DFT theoretical investigation of the mechanism of quinoline hydrogenation catalyzed by a (1, 5-cyclooctadiene) rhodium (I) complex M Rosales, F Arrieta, P Baricelli, A Colina, R Izquierdo Catalysis Today 447, 115160 , 2025 2025 Citations: 4
Molecular and descriptor spaces for predicting initial rate of catalytic homogeneous quinoline hydrogenation with ru, rh, os, and ir catalysts R Izquierdo, R Zadorosny, M Rosales, Y Marrero-Ponce, N Cubillan ACS omega 10 (18), 18312-18331 , 2025 2025 Citations: 3
Bridging superconductors with UN development goals: perspectives and applications EAS Duran, A Pulgar, R Izquierdo, DM Koblischka, A Koblischka-Veneva, ... arXiv preprint arXiv:2409.17307 , 2024 2024 Citations: 3
Síntesis y evaluación farmacológica de novedosos agentes dopaminérgicos centrales análogos del N-dicloroaralquil-2-aminoindano L Montero, M Velásquez, J Caldera, M Vera, C Blanco, LA Migliore, ... Revista de la Facultad de Farmacia 81 (1 y 2), 41-50 , 2018 2018 Citations: 3
Theoretical study of the mechanisms for the homogenous gas‐phase elimination kinetics of some 2‐hydroxynitroalkanes R Anez, R Izquierdo, A Vidal, T Cordova, A Sierraalta, G Chuchani Journal of physical organic chemistry 19 (12), 836-840 , 2006 2006 Citations: 3
Superconductivity and the Sustainable Development Goals (SDGs): A Challenge for Researchers in Superconductivity MR Koblischka, DM Koblischka, A Koblischka-Veneva, EAS Duran, ... Sustainability 17 (9), 4068 , 2025 2025 Citations: 2
Cálculo de la energía de activación de la reacción retro-ene de eliminación de propileno a partir de alil-metil-amina A Vidal, R Añez, R Izquierdo, V Araujo, L Rodríguez Ciencia 16 (4) , 2010 2010 Citations: 2
Activation energy calculation for the retro-ene elimination reaction of propylene from diallyl ether LJ Rodriguez, AB Vidal, RE Izquierdo, JR Fermin, R Anez Journal of Molecular Structure: THEOCHEM 769 (1-3), 211-216 , 2006 2006 Citations: 1
Synergistic enhancement of mechanical and superconducting performance in YBCO/Ag composite through one-pot synthesis and fiber-based densification MP Brambilla, EAS Duran, AP Arrieta, M Motta, LBS Da Silva, ... Ceramics International , 2026 2026
Microwave-assisted heat treatment of Y 3 Ba 5 Cu 8 O 18 phase: Toward sustainable processing of high-temperature superconductors AL Pessoa, R Izquierdo, A Pulgar Arrieta, VC Solano Reynoso, ... Journal of Electroceramics, 1-17 , 2026 2026
Bridging Superconductors With United Nations Development Goals: Perspectives and Applications EAS Duran, A Pulgar, R Izquierdo, DM Koblischka, A Koblischka‐Veneva, ... physica status solidi (a) 223 (7), e202500942 , 2026 2026
Resistive states due to the interplay of flux flow and vortex dynamics in artificially defected granular superconductors within the Ginzburg–Landau theory T Benites, A Presotto, A Guiráo Presotto, J Barba-Ortega, A Luiz Malvezzi, ... Journal of Physics: Condensed Matter 38 (9), 095702 , 2026 2026
Microwave-assisted ceramic calcination and sintering process: an alternative heat treatment to save energy AL Pessoa, R Izquierdo, A Pulgar, VCS Reynoso, FB Zadorosny, ... 2025
La teoría del funcional de la densidad para el estudio de análogos novedosos del N-dicloroaralquil-2-aminoindano con actividad doparminérgica central M Velasquez, A Albarracin, L Angel, R Izquierdo, M Ramírez, B Migliore, ... Revista de la Facultad de Farmacia 86 (3) , 2023 2023
Effect of the compound N-2, 6-dichloro-aralkyl-2-aminoindane on the stereotyped behavior of rats. Selective action on the central dopaminergic system in the basal ganglia over … MV Velásquez, AE Albarracín, K Boscán, LB Ángel, RE Izquierdo, ... Investigación Clínica 64 (1), 15-27 , 2023 2023
