A. Morales‐Bayuelo

发表

Theoretical model for the polarization molecular and Hückel treatment of PhosphoCyclopentadiene in an external electric field: Hirschfeld study

R. Vivas-Reyes, A. Morales-Bayuelo, A. Morales‐Bayuelo, 2013, Journal of Mathematical Chemistry.

Mycobacterium tuberculosis serine/threonine protein kinases: structural information for the design of their specific ATP-competitive inhibitors

Julio Caballero, Alejandro Morales-Bayuelo, Carlos Navarro-Retamal, 2018, Journal of Computer-Aided Molecular Design.

Topological Model on the Inductive Effect in Alkyl Halides Using Local Quantum Similarity and Reactivity Descriptors in the Density Functional Theory

R. Vivas-Reyes, A. Morales‐Bayuelo, 2014 .

Microwave-assisted synthesis, biological assessment, and molecular modeling of aza-heterocycles: Potential inhibitory capacity of cholinergic enzymes to Alzheimer's disease

Yeray A. Rodríguez Núñez, Margarita Gutiérrez, Jorge Trilleras, 2021, Journal of Molecular Structure.

New insights of QTAIM and stress tensor to finding non-competitive/competitive torquoselectivity of cyclobutene.

Xiaobo Ji, Mehdi Pazhoohesh, Roya Momen, 2021, The Journal of chemical physics.

New insights about electronic mechanism of electrocyclic reactions: theoretical study about stereoselectivity in cyclobutenes

A. Morales-Bayuelo, J. Sánchez‐Márquez, A. Morales‐Bayuelo, 2021, Heliyon.

Analyzing torquoselectivity in electrocyclic ring opening reactions of trans-3,4-dimethylcyclobutene and 3-formylcyclobutene through electronic structure principles.

Julio Caballero, Pratim K Chattaraj, Sudip Pan, 2015, Physical chemistry chemical physics : PCCP.

Theoretical study of the chemical reactivity and molecular quantum similarity in a series of derivatives of 2-adamantyl-thiazolidine-4-one using density functional theory and the topo-geometrical superposition approach

Juan E. Torres, R. Vivas-Reyes, A. Morales-Bayuelo, 2012 .

Understanding the Polar Character Trend in a Series of Diels-Alder Reactions Using Molecular Quantum Similarity and Chemical Reactivity Descriptors

R. Vivas-Reyes, A. Morales-Bayuelo, A. Morales‐Bayuelo, 2014 .

Exploring the maximum Fukui function sites with the frontier-controlled soft-soft reactions using 1,3-dipolar cycloaddition reactions of nitrilium betaines

A. Morales-Bayuelo, J. Sánchez‐Márquez, A. Morales‐Bayuelo, 2022, Journal of Molecular Modeling.

Chemical characterization and evaluation of the neuroprotective potential of Indigofera sessiliflora through in-silico studies and behavioral tests in scopolamine-induced memory compromised rats

S. Kaya, W. Ashraf, I. Imran, 2021, Saudi journal of biological sciences.

Adenosine Derivates as Antioxidant Agents: Synthesis, Characterization, in Vitro Activity, and Theoretical Insights

Margarita Gutiérrez, Luis Prent-Peñaloza, Francisco Z. Valdés, 2019, Antioxidants.

Understanding the electronic reorganization in the thermal isomerization reaction of trans‐3,4‐dimethylcyclobutene. Origins of outward Pseudodiradical {2n + 2π} torquoselectivity

Alejandro Morales-Bayuelo, A. Morales-Bayuelo, A. Morales‐Bayuelo, 2013 .

Discerning the thermal cyclotrimerizations of fluoro- and chloroacetylenes through ELF, NBO descriptors and QTAIM analysis: pseudodiradical character

A. Morales-Bayuelo, J. Sánchez‐Márquez, A. Morales‐Bayuelo, 2020, Heliyon.

HQSAR and molecular docking studies of furanyl derivatives as adenosine A2A receptor antagonists

Julio Caballero, A. Morales-Bayuelo, Camila Muñoz-Gutiérrez, 2016, Medicinal Chemistry Research.

Efficient synthesis and antioxidant activity of novel N-propargyl tetrahydroquinoline derivatives through the cationic Povarov reaction

Margarita Gutiérrez, Yeray A. Rodríguez Núñez, Arnold R. Romero Bohórquez, 2019, Heliyon.

Scale Alpha and Beta of Quantitative Convergence and Chemical Reactivity Analysis in Dual Cholinesterase/Monoamine Oxidase Inhibitors for the Alzheimer Disease Treatment Using Density Functional Theory (DFT)

R. Vivas-Reyes, Rosa Baldiris, A. Morales‐Bayuelo, 2013 .

Synthesis of Pyrazolo-Fused 4-Azafluorenones in an Ionic Liquid. Mechanistic Insights by Joint Studies Using DFT Analysis and Mass Spectrometry

Xaviera A. López-Cortés, Margarita Gutiérrez, O. Forero-Doria, 2019, Catalysts.

Ultrasound-assisted synthesis of novel chalcone, heterochalcone and bis-chalcone derivatives and the evaluation of their antioxidant properties and as acetylcholinesterase inhibitors.

Margarita Gutiérrez, A. Galdámez, J. Henao, 2019, Bioorganic chemistry.

Quantum mechanics and 3D-QSAR studies on thienopyridine analogues: inhibitors of IKKβ

Sajda Ashraf, Zaheer Ul-Haq, A. Morales-Bayuelo, 2020, Heliyon.

Quantum molecular similarity analysis and quantitative definition of catecholamines with respect to biogenic monoamines associated: Scale alpha and beta of quantitative convergence

Juan E. Torres, R. Vivas-Reyes, A. Morales‐Bayuelo, 2012 .

Topological model to quantify the global reactivity indexes as local in Diels–Alder reactions, using density function theory (DFT) and local quantum similarity (LQS)

R. Vivas-Reyes, A. Morales-Bayuelo, A. Morales‐Bayuelo, 2012, Journal of Mathematical Chemistry.

A conceptual DFT analysis of the plausible mechanism of some pericyclic reactions

P. Chattaraj, G. Jana, A. Morales-Bayuelo, 2020, Structural Chemistry.

Discerning Torquoselectivity of Non-Competitive and Competitive Ring-Opening Reactions Using QTAIM and Stress Tensor

Xiaobo Ji, Roya Momen, Alireza Azizi, 2021 .

Molecular Quantum Similarity, Chemical Reactivity and Database Screening of 3D Pharmacophores of the Protein Kinases A, B and G from Mycobacterium tuberculosis

A. Morales‐Bayuelo, 2017, Molecules.

Crystal structure and theoretical studies of 2-bromo-N-(2,4-difluorobenzyl)benzamide; intermediate for the synthesis of phenanthridinone

Margarita Gutiérrez, A. Galdámez, J. Henao, 2019, Chemical Data Collections.

Mathematical Analysis of a Series of 4-Acetylamino-2-(3,5-dimethylpyrazol-1-yl)-6-pyridylpyrimidines: A Simple Way to Relate Quantum Similarity to Local Chemical Reactivity Using the Gaussian Orbitals Localized Theory

R. Vivas-Reyes, A. Morales-Bayuelo, Verónica Valdiris, 2014 .

New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function

Julio Caballero, A. Morales-Bayuelo, A. Morales‐Bayuelo, 2015, Journal of Molecular Modeling.

Three-dimensional quantitative structure-activity relationship CoMSIA/CoMFA and LeapFrog studies on novel series of bicyclo [4.1.0] heptanes derivatives as melanin-concentrating hormone receptor R1 antagonists.

R. Vivas-Reyes, A. Morales-Bayuelo, Hernan Ayazo, 2010, European journal of medicinal chemistry.

Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors

Julio Caballero, R. Matute, A. Morales-Bayuelo, 2015, Journal of Molecular Modeling.

Understanding the high electronic quantum similarity of a series of ligands used as inhibitors of the SARS-CoV-2 virus by molecular mechanics and density functional theory approaches

J. Sánchez‐Márquez, A. Morales‐Bayuelo, 2023, F1000Research.

New findings on ligand series used as SARS-CoV-2 virus inhibitors within the frameworks of molecular docking, molecular quantum similarity and chemical reactivity indices

A. Morales-Bayuelo, J. Sánchez‐Márquez, A. Morales‐Bayuelo, 2022, F1000Research.

Theoretical Calculations and Modeling for the Molecular Polarization of Furan and Thiophene under the Action of an Electric Field Using Quantum Similarity

R. Vivas-Reyes, A. Morales‐Bayuelo, 2014 .

HÜCKEL TREATMENT OF PYRROLE AND PENTALENE AS A FUNCTION OF CYCLOPENTADIENYL USING LOCAL QUANTUM SIMILARITY INDEX (LQSI) AND THE TOPO-GEOMETRICAL SUPERPOSITION APPROACH (TGSA)

Juan E. Torres, R. Vivas-Reyes, A. Morales‐Bayuelo, 2012 .

New molecular target insights about protein kinases of the Plasmodium falciparum. Using molecular docking and DFT-based reactivity descriptors

A. Morales-Bayuelo, A. Morales‐Bayuelo, 2017 .

A vector-based representation of the chemical bond for predicting competitive and noncompetitive torquoselectivity of thermal ring-opening reactions

S. Jenkins, S. Kirk, Roya Momen, 2018, International Journal of Quantum Chemistry.

Distinguishing and quantifying the torquoselectivity in competitive ring‐opening reactions using the stress tensor and QTAIM

Lingling Wang, Ping Yang, Tianlv Xu, 2016, J. Comput. Chem..

An analysis of the torquoselectivity effect in a ring-opening reaction through Fermi–Dirac’s entropy: revealing the origin of the stereoselectivity.

A. Morales‐Bayuelo, N. Flores-Gallegos, 2023, Journal of Mathematical Chemistry.

New insights about the serine/threonine protein kinase substrates from Mycobacterium tuberculosis using molecular docking, quantum similarity analysis and DFT calculations

J. Sánchez‐Márquez, A. Morales‐Bayuelo, 2021, F1000Research.

Analyzing a series of ligands against malaria through the application of molecular docking, molecular quantum similarity, and reactivity indices

R. Vivas-Reyes, A. Morales‐Bayuelo, Savaş Kaya, 2024, F1000Research.