SISTEMA INTEGRAL DE INFORMACIÓN ACADÉMICA - PÚBLICO

Rodrigo Aguayo Ortiz
(Facultad de Química, Dirección General de Asuntos del Personal Académico)

Obras con ISBN:1
Documentos en revistas:75
Colaboraciones en Tesis:6
Patentes:0
Obras con ISBN:
1.- Overview of Computer-Aided Drug Design for Epigenetic Targets (2016)
 
Documentos en revistas:
1.- Naturally-derived cellulose-chitosan soft-hydrogel for sustained local docetaxel micelles delivery: from in silico modeling to preclinical validation in ovarian and glioblastoma models (2026)
 
2.- Glyoxalase-1 Inhibition Leads to Ferroptosis Induction in Lung Cancer Cells: A Dual Mechanism of Action of Hydroxamic Acids Derived from Cysteine (2026)
 
3.- Rational design of indolyl acrylamides as antibacterial agents targeting multidrug-resistant Acinetobacter baumannii strains (2025)
 
4.- Natural Products Inhibit Bacterial Growth and Modulate Quorum-Sensing Systems Las and Rhl in Pseudomonas aeruginosa PA14 (2025)
 
5.- Alchemical free energy-based optimization of quinazoline derivatives as potent EGFR inhibitors with cytotoxic activity (2025)
 
6.- Machine Learning-Driven Discovery of Structurally Related Natural Products as Activators of the Cardiac Calcium Pump SERCA2a (2025)
 
7.- Chemical Analysis and Antidiabetic Potential of a Decoction from Stevia serrata Roots (2024)
 
8.- Understanding the Modulatory Role of E2012 on the ?-Secretase-Substrate Interaction (2024)
 
9.- Endogenous complement 1q binding protein (C1qbp) regulates mitochondrial permeability transition and post-myocardial infarction remodeling and dysfunction (2024)
 
10.- Molecular modeling of the phosphoglycerate kinase and fructose-bisphosphate aldolase proteins from Candida glabrata and Candida albicans (2023)
 
11.- Discovery of inhibitors of protein tyrosine phosphatase 1B contained in a natural products library from Mexican medicinal plants and fungi using a combination of enzymatic and in silico methods (2023)
 
12.- Synthesis of Quinazolin-2,4,6-triamine Derivatives as Non-purine Xanthine Oxidase Inhibitors and Exploration of Their Toxicological Potential (2023)
 
13.- A novel machine learning-based screening identifies statins as inhibitors of the calcium pump SERCA (2023)
 
14.- Antimicrobial and antibiofilm activity of fungal metabolites on methicillin-resistant Staphylococcus aureus (ATCC 43300) mediated by SarA and AgrA (2023)
 
15.- Enhancing Giardicidal Activity and Aqueous Solubility through the Development of ?RetroABZ?, a Regioisomer of Albendazole: In Vitro, In Vivo, and In Silico Studies ? (2023)
 
16.- Molecular Insights into the Covalent Binding of Zoxamide to the ß-Tubulin of Botrytis cinerea (2023)
 
17.- Structure-Based Optimization of Carbendazim-Derived Tubulin Polymerization Inhibitors through Alchemical Free Energy Calculations (2023)
 
18.- Elucidating the Protonation State of the ?-Secretase Catalytic Dyad (2023)
 
19.- Molecular basis of Toxoplasma gondii oryzalin resistance from a novel alpha-tubulin binding site model (2022)
 
20.- Primitive Phospholamban- and Sarcolipin-like Peptides Inhibit the Sarcoplasmic Reticulum Calcium Pump SERCA (2022)
 
21.- Unveiling the Possible Oryzalin-Binding Site in the alpha-Tubulin of Toxoplasma gondii (2022)
 
22.- A GDPase/UDPase bifunctional enzyme from Candida albicans: purification and biochemical characterization (2022)
 
23.- Insights into the binding of morin to human gamma D-crystallin (2022)
 
24.- Kinetic and Molecular Docking Studies to Determine the Effect of Inhibitors on the Activity and Structure of Fused G6PD::6PGL Protein from Trichomonas vaginalis (2022)
 
25.- Synthesis, in vitro, in silico and in vivo hypoglycemic and lipid-lowering effects of 4-benzyloxy-5-benzylidene-1,3-thiazolidine-2,4-diones mediated by dual PPAR a/? modulation (2022)
 
26.- Homologous cardiac calcium pump regulators phospholamban and sarcolipin adopt distinct oligomeric states in the membrane (2022)
 
27.- Determination of nucleoside DOT1L inhibitors? residence times by tRAMD simulations (2022)
 
28.- Total syntheses and antiproliferative activities of prenostodione and its analogues (2021)
 
29.- A multiscale approach for bridging the gap between potency, efficacy, and safety of small molecules directed at membrane proteins (2021)
 
30.- In Silico Characterization of Masitinib Interaction with SARS-CoV-2 Main Protease (2021)
 
31.- Characterizing the Chemical Space of gamma-Secretase Inhibitors and Modulators (2021)
 
32.- Identification and In Silico Characterization of Novel Helicobacter pylori Glucose-6-Phosphate Dehydrogenase Inhibitors (2021)
 
33.- (2Z)-3-Hydroxy-3-(4-R-Phenyl)-Prop-2-Enedithioic Acids as New Antituberculosis Compounds (2021)
 
34.- Design, Synthesis and Evaluation of 2,4-Diaminoquinazoline Derivatives as Potential Tubulin Polymerization Inhibitors (2020)
 
35.- Conformational analysis by NMR and molecular dynamics of adamantane- doxorubicin prodrugs and their assemblies with j3-cyclodextrin: A focus on the design of platforms for controlled drug delivery (2020)
 
36.- Disruption of TFIIH activities generates a stress gene expression response and reveals possible new targets against cancer (2020)
 
37.- Predicting the pK(a) Shift of Acidic Residues in the Calcium-Binding Sites of Serca using Alchemical Free-Energy Calculations (2020)
 
38.- Effects of Mutating Trp42 Residue on gamma D-Crystallin Stability (2020)
 
39.- Atomistic structure and dynamics of the ca2+-atpase bound to phosphorylated phospholamban (2020)
 
40.- Dynamics-Driven Allostery Underlies Ca2+-Mediated Release of SERCA Inhibition by Phospholamban (2020)
 
41.- A hallmark of phospholamban functional divergence is located in the N-terminal phosphorylation domain (2020)
 
42.- Linking biochemical and structural states of serca: Achievements, challenges, and new opportunities (2020)
 
43.- Conserved Luminal C-Terminal Domain Dynamically Controls Interdomain Communication in Sarcolipin (2020)
 
44.- Evaluation of New Benzimidazole Derivatives as Cysticidal Agents: In Vitro, in Vivo and Docking Studies (2019)
 
45.- Thermodynamic Stability of Human gamma D-Crystallin Mutants Using Alchemical Free-Energy Calculations (2019)
 
46.- Quinazoline derivatives as potential tubulin polimerization inhibitors (2019)
 
47.- Quantifying correlations between mutational sites in the catalytic subunit of ?-secretase (2019)
 
48.- Toward the Characterization of DAPT Interactions with ?-Secretase (2019)
 
49.- APH-1A Component of ?-Secretase Forms an Internal Water and Ion-Containing Cavity (2019)
 
50.- Influence of membrane lipid composition on the structure and activity of gamma-secretase (2018)
 
51.- Identification and characterization of novel receptor-interacting serine/threonine-protein kinase 2 inhibitors using structural similarity analysis (2018)
 
52.- Simulating the gamma-secretase enzyme: Recent advances and future directions (2018)
 
53.- Synthesis of a poly(ester) dendritic ß-cyclodextrin derivative by ?click? chemistry: Combining the best of two worlds for complexation enhancement (2018)
 
54.- Untying the knot of transcription factor druggability: Molecular modeling study of FOXM1 inhibitors (2018)
 
55.- Effects of the Protonation State of Titratable Residues and the Presence of Water Molecules on Nocodazole Binding to ß-Tubulin (2018)
 
56.- Insights into the Giardia intestinalis enolase and human plasminogen interaction (2017)
 
57.- Synthesis, antiprotozoal activity, and chemoinformatic analysis of 2-(methylthio)-1H-benzimidazole-5-carboxamide derivatives: Identification of new selective giardicidal and trichomonicidal compounds (2017)
 
58.- Characterizing the structural ensemble of gamma-secretase using a multiscale molecular dynamics approach (2017)
 
59.- Curcumin alters the cytoskeleton and microtubule organization on trophozoites of Giardia lamblia (2017)
 
60.- Structure-based approaches for the design of benzimidazole-2-carbamate derivatives as tubulin polymerization inhibitors (2017)
 
61.- Generation of Amyloid-beta Peptides by gamma-Secretase (2017)
 
62.- Anti-inflammatory and antioxidant properties of a novel resveratrol-salicylate hybrid analog (2016)
 
63.- Resveratrol-salicylate derivatives as selective DNMT3 inhibitors and anticancer agents (2016)
 
64.- Insights into the structure and inhibition of Giardia intestinalis arginine deiminase: homology modeling, docking, and molecular dynamics studies (2016)
 
65.- Synthesis, antiprotozoal activity, and structure-activity relationships of novel 1-methyl-2-(methylthio)-1H-benzimidazole-5-carboxamide derivatives: Identification of new selectivity compounds (2015)
 
66.- Chemoinformatics analysis of natural products databases: Toward the identification of tubulin polymerization inhibitors (2015)
 
67.- Design and synthesis of resveratrol-salicylate hybrid derivatives as CYP1A1 inhibitors (2015)
 
68.- Activity landscape modeling of AKT/PKB inhibitors (2014)
 
69.- Homology modeling of Giardia intestinalis arginine deiminase: Insights into its structure and inhibition (2014)
 
70.- Chemoinformatic characterization of activity and selectivity switches of antiprotozoal compounds (2014)
 
71.- Progress in the visualization and mining of chemical and target spaces (2013)
 
72.- Synthesis, hypoglycemic activity and molecular modeling studies of pyrazole-3-carbohydrazides designed by a CoMFA model (2013)
 
73.- Molecular basis for benzimidazole resistance from a novel ß-tubulin binding site model (2013)
 
74.- Towards the identification of the binding site of benzimidazoles to ß-tubulin of Trichinella spiralis: Insights from computational and experimental data (2013)
 
75.- Computational study of a possible binding site of benzimidazoles to b-tubulin of Trichinella spiralis (2012)
 
Colaboraciones en Tesis:
1.- Estudio computacional de la interacción de derivados de la orizalina con la a-tubulina de protozoarios parásitos (2023)
 
2.- Estudio computacional de la interaccion de dietofencarb y carbendazim con la ß-tubulina de Botrytis cinerea (2023)
 
3.- Inhibidores de la polimerización de la tubulina acoplados al sitio de la colchicina : una revisión crítica de la información cristalográfica (2023)
 
4.- Transportadores de eflujo bacterianos relacionados con la resistencia a múltiples antibióticos (2023)
 
5.- Evaluación computacional de análogos de flurbiprofeno con posibilidad de actuar sobre los péptidos ß-amiloide (2019)
 
6.- Estudio computacional del heterotetrámero de tubulinas y su interacción con estabilizadores microtubulares, con aplicación en el tratamiento de la enfermedad de Alzheimer (2017)
 
Patentes:No hay patentes de este autor.