Directorio

Flores-León, C. D., Dominguez, L., & Aguayo-Ortiz, R.* (2022). Molecular basis of Toxoplasma gondii oryzalin resistance from a novel α-tubulin binding site model. Archives of Biochemistry and Biophysics, 730, 109398.
DOI:10.1016/j.abb.2022.109398

Goode-Romero, G. & Dominguez, L.* (2022). Computational study of the conformational ensemble of CX3C chemokine receptor 1 (CX3CR1) and its interactions with antagonist and agonist ligands. Journal of Molecular Graphics and Modelling, 117, 108278.
DOI:10.1016/j.jmgm.2022.108278

Velasco-Bolom, J. L. & Domínguez, L.* (2022). Mechanistic regulation of γ-secretase by their substrates. Physical Chemistry Chemical Physics, 24(32), 19223-19232.
DOI:10.1039/d2cp01714h

Aguayo-Ortiz, R.*, & Dominguez, L. (2022). Unveiling the Possible Oryzalin-Binding Site in the α-Tubulin of Toxoplasma gondii. ACS Omega, 7(22), 18434-18442.
DOI:10.1021/acsomega.2c00729

Aguayo-Ortiz, R., Guzmán-Ocampo, D. C., & Dominguez, L.* (2022). Insights into the binding of morin to human γD-crystallin. Biophysical Chemistry, 282.
DOI:10.1016/j.bpc.2021.106750

Goode-Romero, G., Dominguez, L., & Martínez, A.* (2021). Electron Donor–Acceptor Properties of Different Muscarinic Ligands: On the Road to Control Schizophrenia. Journal of Chemical Information and Modeling.
DOI:10.1021/acs.jcim.1c00780

Santiago, N., Guzmán-Ocampo, D. C., Aguayo-Ortiz, R.*, & Dominguez, L.* (2021). Characterizing the Chemical Space of γ-Secretase Inhibitors and Modulators. ACS Chemical Neuroscience.
DOI:10.1021/acschemneuro.1c00313

Goode-Romero, G., Dominguez, L., Vargas, R., Ibarra, I. A., & Martínez, A.* (2021). Analyzing the interaction energy between dopaminergic agents and DRD2: Is there any difference between risperidone (antagonist), aripiprazole (partial agonist) and pramipexole (agonist)? Computational and Theoretical Chemistry, 1197.
DOI:10.1016/j.comptc.2020.113125

Nguyen, P. H., Ramamoorthy, A., Sahoo, B. R., Zheng, J., Faller, P., Straub, J. E., Dominguez, L., Shea, J. E., Dokholyan, N. V., De Simone, A., Ma, B., Nussinov, R., Najafi, S., Ngo, S. T., Loquet, A., Chiricotto, M., Ganguly, P., McCarty, J., Li, M. S., Hall, C., Wang, Y., Miller, Y., Melchionna, S., Habenstein, B., Timr, S., Chen, J., Hnath, B., Strodel, B., Kayed, R., Lesné, S., Wei, G., Sterpone, F., J., A., & Doig Derreumaux, P.* (2021). Amyloid Oligomers: A Joint Experimental/Computational Perspective on Alzheimer’s Disease, Parkinson’s Disease, Type II Diabetes, and Amyotrophic Lateral Sclerosis. Chemical Reviews.
DOI:10.1021/acs.chemrev.0c01122

Velasco-Bolom, J. L., & Domínguez, L.* (2020). Exploring the folding process of human βB2-crystallin using multiscale molecular dynamics and the Markov state model. Physical Chemistry Chemical Physics, 22(46), 26753-26763.
DOI:10.1039/d0cp04136j

Goode-Romero, G., Winnberg, U., Domínguez, L., Ibarra, I. A., Vargas, R., Winnberg, E., & Martínez, A. (2020). New information of dopaminergic agents based on quantum chemistry calculations. Scientific Reports, 10(1).
DOI:10.1038/s41598-020-78446-4

Herrera-Vázquez, F. S., Matadamas-Martínez, F., Aguayo-Ortiz, R., Dominguez, L., Ramírez-Apan, T., Yépez-Mulia, L., & Hernández-Luis, F. (2020). Design, Synthesis and Evaluation of 2,4‐Diaminoquinazoline Derivatives as Potential Tubulin Polymerization Inhibitors. ChemMedChem, 15(19), 1802-1812.
DOI:10.1002/cmdc.202000185

Uriostegui-Arcos, M., Aguayo-Ortiz, R., Valencia-Morales, M. D. P., Melchy-Pérez, E., Rosenstein, Y., Dominguez, L., & Zurita, M. (2020). Disruption of TFIIH activities generates a stress gene expression response and reveals possible new targets against cancer. Open Biology, 10(6), 200050.
DOI:10.1098/rsob.200050

Aguayo-Ortiz, R., & Dominguez, L. (2020). Effects of mutating Trp42 residue on γD-crystallin stability. Journal of Chemical Information and Modeling, 60(2), 777-785.
DOI:10.1021/acs.jcim.9b00747

González-Méndez, I., Aguayo-Ortiz, R., Sorroza-Martínez, K., Solano, J. D., Porcu, P., Rivera, E., & Dominguez, L. (2020). Conformational analysis by NMR and molecular dynamics of adamantane-doxorubicin prodrugs and their assemblies with β-cyclodextrin: A focus on the design of platforms for controlled drug delivery. Bioorganic and Medicinal Chemistry.
DOI:10.1016/j.bmc.2020.115510

Ladrón-de-Guevara, E., Dominguez, L., Rangel-Yescas, G. E., Fernández-Velasco, D. A., Torres-Larios, A., Rosenbaum, T., & Islas, L. D. (2020). The Contribution of the Ankyrin Repeat Domain of TRPV1 as a Thermal Module. Biophysical Journal, 118(4), 836-845.
DOI:10.1016/j.bpj.2019.10.041

Aguayo-Ortiz, R., Dominguez, L., & Espinoza-Fonseca, L. M. (2020). Predicting the pK_a Shift of Acidic Residues in the Calcium-Binding Sites of Serca using Alchemical Free-Energy Calculations. Biophysical Journal, 118(3), 529a.
DOI:10.1016/j.bpj.2019.11.2903

Domínguez Dueñas, L., & Amador-Bedolla, C. (2020). El origen de COVID-19: lo que se sabe, lo que se supone y (muy poquito) sobre las teorías de complot. Educación Química, 31(2), 3.
DOI:10.22201/fq.18708404e.2020.2.75461

Aguayo-Ortiz, R., & Dominguez, L.* (2019). Effects of Mutating Trp42 Residue on γD-Crystallin Stability. Journal of Chemical Information and Modeling.
DOI:10.1021/acs.jcim.9b00747

Ladrón-de-Guevara, E., Dominguez, L., Rangel-Yescas, G. E., Fernández-Velasco, D. A., Torres-Larios, A., Rosenbaum, T., & Islas, L. D. (2019). The Contribution of the Ankyrin Repeat Domain of TRPV1 as a Thermal Module. Biophysical Journal.
DOI:10.1016/j.bpj.2019.10.041

Urioistegui-Arcos, M., Aguayo-Ortiz, R., Valencia-Morales, M. P., Melchy-Pérez, E., Rosenstein, Y., Domínguez, L., & Zurita, M. (2019). Disruption of TFIIH activities generates a stress gene expression response and reveals possible new targets against cancer. bioRxiv.
DOI:10.1101/862508

Dominguez Dueñas, L., Goode-Romero, G., & Aguayo-Ortiz, R. (2019). Relaciones cuantitativas estructura-actividad/propiedad en dos dimensiones empleando el programa R. Educación Química, 30(2).
DOI:10.22201/fq.18708404e.2019.2.67211

González-Hernández, I., Palomares-Alonso, F., Becerril-Vega, J., De La Torre, S. M., Hernández-Luis, F., Rodriguez-Morales, S., Aguayo-Ortiz, R., Dominguez, L., Rodríguez-Balderas, C. A., González-Maciel, A., Rojas-Tomé, I. S., Castro, N., & Jung-Cook, H. (2019). Evaluation of new benzimidazole derivatives as cysticidal agents: In vitro, in vivo and docking studies. Chemical and Pharmaceutical Bulletin, 67(12), 1293-1300.
DOI:10.1248/cpb.c19-00574

Aguayo-Ortiz, R., & Dominguez, L. (2019). APH-1A component of γ-secretase forms an internal water and ion-containing cavity. ACS Chemical Neuroscience, 10(6), 2931-2938.
DOI:10.1021/acschemneuro.9b00150

Aguayo-Ortiz, R., González-Navejas, A., Palomino-Vizcaino, G., Rodriguez-Meza, O., Costas, M., Quintanar, L., & Dominguez, L. (2019). Thermodynamic stability of human γd-crystallin mutants using alchemical free-energy calculations. Journal of Physical Chemistry B, 123(27), 5671-5677.
DOI:10.1021/acs.jpcb.9b01818

Aguayo-Ortiz, R., Guzmán-Ocampo, D. C., & Dominguez, L. (2019). Toward the characterization of DAPT interactions with γ-secretase. ChemMedChem, 14(10), 1005-1010.
DOI:10.1002/cmdc.201900106

Chávez-García, C., Aguayo-Ortiz, R., & Dominguez, L. (2019). Quantifying correlations between mutational sites in the catalytic subunit of γ-secretase. Journal of Molecular Graphics and Modelling, 88, 221-227.
DOI:10.1016/j.jmgm.2019.02.002

García-Ruiz, K. M., Marmolejo-Valencia, A. F., González-Navejas, A., Dominguez, L., & Amador-Bedolla, C. (2019). Parameterization of prototype organic small molecules suitable for OPVs and molecular dynamics simulations: The BTT and BPT cases. Journal of Molecular Modeling, 25(5).
DOI:10.1007/s00894-019-3984-9

Marmolejo-Valencia, A. F., Mata-Pinzón, Z., Dominguez, L., & Amador-Bedolla, C. (2019). Atomistic simulations of bulk heterojunctions to evaluate the structural and packing properties of new predicted donors in OPVs. Physical Chemistry Chemical Physics, 21, 20315-20326.
DOI:10.1039/C9CP04041B

Aguayo-Ortiz, R., & Dominguez, L. (2018). Simulating the γ-secretase enzyme: Recent advances and future directions. Biochimie, 147, 130-135.
DOI:10.1016/j.biochi.2018.01.007

López-Méndez, L. J., González-Méndez, I., Aguayo-Ortiz, R., Dominguez, L., Alcaraz-Estrada, S. L., Rojas-Aguirre, Y., & Guadarrama, P. (2018). Synthesis of a poly(ester) dendritic β-cyclodextrin derivative by “click” chemistry: Combining the best of two worlds for complexation enhancement. Carbohydrate Polymers, 184, 20-29.
DOI:10.1016/j.carbpol.2017.12.049

Tabatabaei-Dakhili, S. A., Aguayo-Ortiz, R., Domínguez, L., & Velázquez-Martínez, C. A. (2018). Untying the knot of transcription factor druggability: Molecular modeling study of FOXM1 inhibitors. Journal of Molecular Graphics and Modelling, 80, 197-210.
DOI:10.1016/j.jmgm.2018.01.009

Guzmán-Ocampo, D. C., Aguayo-Ortiz, R., Cano-González, L., Castillo, R., Hernández-Campos, A., & Dominguez, L. (2018). Effects of the protonation state of titratable residues and the presence of water molecules on nocodazole binding to β-tubulin. ChemMedChem, 13(1), 20-24.
DOI:10.1002/cmdc.201700530

Aguayo-Ortiz, R., Straub, J. E., & Dominguez, L. (2018). Influence of membrane lipid composition on the structure and activity of γ-secretase. Physical Chemistry Chemical Physics, 20(43), 27294-27304.
DOI:10.1039/c8cp04138e

Aguayo-Ortiz, R., & Dominguez, L. (2017). Generation of amyloid-β peptides by γ-secretase. Israel Journal of Chemistry, 57(7), 574-585.
DOI:10.1002/ijch.201600073

Aguayo-Ortiz, R., Cano-González, L., Castillo, R., Hernández-Campos, A., & Dominguez, L. (2017). Structure-based approaches for the design of benzimidazole-2-carbamate derivatives as tubulin polymerization inhibitors. Chemical Biology and Drug Design, 90(1), 40-51.
DOI:10.1111/cbdd.12926

Aguayo-Ortiz, R., Chávez-García, C., Straub, J. E., & Dominguez, L. (2017). Characterizing the structural ensemble of γ-secretase using a multiscale molecular dynamics approach. Chemical Science, 8(8), 5576-5584.
DOI:10.1039/c7sc00980a

Aguayo-Ortiz, R., Meza-Cervantez, P., Castillo, R., Hernández-Campos, A., Dominguez, L., & Yépez-Mulia, L. (2017). Insights into the: Giardia intestinalis enolase and human plasminogen interaction. Molecular BioSystems, 13(10), 2015-2023.
DOI:10.1039/c7mb00252a

Panahi, A., Bandara, A., Pantelopulos, G. A., Dominguez, L., & Straub, J. E. (2016). Specific binding of cholesterol to C99 domain of amyloid precursor protein depends critically on charge state of protein. Journal of Physical Chemistry Letters, 7(18), 3535-3541.
DOI:10.1021/acs.jpclett.6b01624

Dominguez, L., Foster, L., Straub, J. E., & Thirumalai, D. (2016). Impact of membrane lipid composition on the structure and stability of the transmembrane domain of amyloid precursor protein. Proceedings of the National Academy of Sciences of the United States of America, 113(36), E5281-E5287.
DOI:10.1073/pnas.1606482113

Pacheco, J., Dominguez, L., Bohorquez-Hernandez, A., Asanov, A., & Vaca, L. (2016). A cholesterol-binding domain in STIM1 modulates STIM1-Orai1 physical and functional interactions. Scientific Reports, 6.
DOI:10.1038/srep29634

Chin, S. L., Lu, Q., Dane, E. L., Dominguez, L., McKnight, C. J., Straub, J. E., & Grinstaff, M. W. (2016). Combined molecular dynamics simulations and experimental studies of the structure and dynamics of poly-amido-saccharides. Journal of the American Chemical Society, 138(20), 6532-6540.
DOI:10.1021/jacs.6b01837