List of works - Rodrigo Aguayo-Ortiz

A hallmark of phospholamban functional divergence is located in the N-terminal phosphorylation domain

scientific article published on 28 February 2020

A multiscale approach for bridging the gap between potency, efficacy, and safety of small molecules directed at membrane proteins

scientific article published on 16 August 2021

APH-1A Component of γ-Secretase Forms an Internal Water and Ion-Containing Cavity

scientific article published on 23 April 2019

Anti-inflammatory and antioxidant properties of a novel resveratrol-salicylate hybrid analog.

scientific article

Atomistic Structure and Dynamics of the Ca2+-ATPase Bound to Phosphorylated Phospholamban

scientific article published on 01 October 2020

Characterizing the structural ensemble of γ-secretase using a multiscale molecular dynamics approach

scientific article published on 5 June 2017

Chemoinformatic characterization of activity and selectivity switches of antiprotozoal compounds.

scientific article

Curcumin alters the cytoskeleton and microtubule organization on trophozoites of Giardia lamblia

scientific article published on 29 April 2017

Design and synthesis of resveratrol-salicylate hybrid derivatives as CYP1A1 inhibitors.

scientific article

Effects of Mutating Trp42 Residue on γD-Crystallin Stability

scientific article published on 04 December 2019

Effects of the Protonation State of Titratable Residues and the Presence of Water Molecules on Nocodazole Binding to β-Tubulin.

scientific article published on 23 October 2017

Evaluation of New Benzimidazole Derivatives as Cysticidal Agents: In Vitro, in Vivo and Docking Studies

scientific article published on 01 January 2019

Identification and Characterization of Novel Receptor-Interacting Serine/Threonine-Protein Kinase 2 Inhibitors Using Structural Similarity Analysis.

scientific article published on 19 March 2018

Influence of membrane lipid composition on the structure and activity of γ-secretase

article

Insights into the Giardia intestinalis enolase and human plasminogen interaction

scientific article

Insights into the structure and inhibition of Giardia intestinalis arginine deiminase: homology modeling, docking, and molecular dynamics studies

scientific article published on 15 June 2015

Linking Biochemical and Structural States of SERCA: Achievements, Challenges, and New Opportunities

scientific article published on 10 June 2020

Molecular basis for benzimidazole resistance from a novel β-tubulin binding site model

scientific article published on 13 August 2013

Progress in the Visualization and Mining of Chemical and Target Spaces.

scientific article

Quantifying correlations between mutational sites in the catalytic subunit of γ-secretase

scientific article published on 08 February 2019

Resveratrol-salicylate derivatives as selective DNMT3 inhibitors and anticancer agents.

scientific article

Simulating the γ-secretase enzyme: recent advances and future directions.

scientific article published in February 2018

Structure-based approaches for the design of benzimidazole-2-carbamate derivatives as tubulin polymerization inhibitors.

scientific article published on 22 December 2016

Synthesis of a poly(ester) dendritic β-cyclodextrin derivative by "click" chemistry: Combining the best of two worlds for complexation enhancement.

scientific article published on 20 December 2017

Synthesis, antiprotozoal activity, and chemoinformatic analysis of 2-(methylthio)-1H-benzimidazole-5-carboxamide derivatives: Identification of new selective giardicidal and trichomonicidal compounds

scientific article published on 29 May 2017

Synthesis, hypoglycemic activity and molecular modeling studies of pyrazole-3-carbohydrazides designed by a CoMFA model.

scientific article

Thermodynamic Stability of Human γD-Crystallin Mutants Using Alchemical Free-Energy Calculations

scientific article published on 27 June 2019

Toward the Characterization of DAPT Interactions with γ-Secretase

scientific article published on 12 April 2019

Towards the identification of the binding site of benzimidazoles to β-tubulin of Trichinella spiralis: insights from computational and experimental data.

scientific article

Untying the knot of transcription factor druggability: Molecular modeling study of FOXM1 inhibitors.

scientific article published on 27 January 2018

List of works by Rodrigo Aguayo-Ortiz

A hallmark of phospholamban functional divergence is located in the N-terminal phosphorylation domain

A multiscale approach for bridging the gap between potency, efficacy, and safety of small molecules directed at membrane proteins

APH-1A Component of γ-Secretase Forms an Internal Water and Ion-Containing Cavity

Anti-inflammatory and antioxidant properties of a novel resveratrol-salicylate hybrid analog.

Atomistic Structure and Dynamics of the Ca2+-ATPase Bound to Phosphorylated Phospholamban

Characterizing the structural ensemble of γ-secretase using a multiscale molecular dynamics approach

Chemoinformatic characterization of activity and selectivity switches of antiprotozoal compounds.

Curcumin alters the cytoskeleton and microtubule organization on trophozoites of Giardia lamblia

Design and synthesis of resveratrol-salicylate hybrid derivatives as CYP1A1 inhibitors.

Effects of Mutating Trp42 Residue on γD-Crystallin Stability

Effects of the Protonation State of Titratable Residues and the Presence of Water Molecules on Nocodazole Binding to β-Tubulin.

Evaluation of New Benzimidazole Derivatives as Cysticidal Agents: In Vitro, in Vivo and Docking Studies

Identification and Characterization of Novel Receptor-Interacting Serine/Threonine-Protein Kinase 2 Inhibitors Using Structural Similarity Analysis.

Influence of membrane lipid composition on the structure and activity of γ-secretase

Insights into the Giardia intestinalis enolase and human plasminogen interaction

Insights into the structure and inhibition of Giardia intestinalis arginine deiminase: homology modeling, docking, and molecular dynamics studies

Linking Biochemical and Structural States of SERCA: Achievements, Challenges, and New Opportunities

Molecular basis for benzimidazole resistance from a novel β-tubulin binding site model

Progress in the Visualization and Mining of Chemical and Target Spaces.

Quantifying correlations between mutational sites in the catalytic subunit of γ-secretase

Resveratrol-salicylate derivatives as selective DNMT3 inhibitors and anticancer agents.

Simulating the γ-secretase enzyme: recent advances and future directions.

Structure-based approaches for the design of benzimidazole-2-carbamate derivatives as tubulin polymerization inhibitors.

Synthesis of a poly(ester) dendritic β-cyclodextrin derivative by "click" chemistry: Combining the best of two worlds for complexation enhancement.

Synthesis, antiprotozoal activity, and chemoinformatic analysis of 2-(methylthio)-1H-benzimidazole-5-carboxamide derivatives: Identification of new selective giardicidal and trichomonicidal compounds

Synthesis, hypoglycemic activity and molecular modeling studies of pyrazole-3-carbohydrazides designed by a CoMFA model.

Thermodynamic Stability of Human γD-Crystallin Mutants Using Alchemical Free-Energy Calculations

Toward the Characterization of DAPT Interactions with γ-Secretase

Towards the identification of the binding site of benzimidazoles to β-tubulin of Trichinella spiralis: insights from computational and experimental data.

Untying the knot of transcription factor druggability: Molecular modeling study of FOXM1 inhibitors.