Directorio

Padilla-Mayne, S., Ovalle-Magallanes, B., Figueroa, M.*, Linares, E., Bye, R., Rivero‐Cruz, I., González-Andrade, M., Aguayo‐Ortiz, R., & Mata, R.* (2023). Chemical analysis and antidiabetic potential of a decoction from stevia serrata roots. Journal of Natural Products, 87(3), 501-513.
DOI:10.1021/acs.jnatprod.3c00711

Guzmán-Ocampo, D. C., Aguayo-Ortiz, R., Velasco-Bolom, J. L., Gupta, P. L., Roitberg, A. E., & Dominguez, L.* (2023). Elucidating the protonation state of the γ-secretase catalytic dyad. ACS Chemical Neuroscience. 14(2), 261-269.
DOI:10.1021/acschemneuro.2c00563

Flores-León, C. D., Colorado-Pablo, L. F., Santos-Contreras, M. Á., & Aguayo-Ortiz, R.* (2023). Determination of nucleoside DOT1L inhibitors’ residence times by τRAMD simulations. Frontiers in Drug Discovery, 2, 1-7.
DOI:10.3389/fddsv.2022.1083198

Cruz-Cortés, C., Velasco-Saavedra, M. A., Fernández-de Gortari, E., Guerrero-Serna, G., Aguayo-Ortiz, R., & Espinoza-Fonseca, L. M.* (2023). A novel machine learning-based screening identifies statins as inhibitors of the calcium pump SERCA. Journal of Biological Chemistry, 299(5), 104681.
DOI:10.1016/j.jbc.2023.104681

Vázquez-López, N. A., Aguayo-Ortiz, R., & Cuéllar-Cruz, M.* (2023). Molecular modeling of the phosphoglycerate kinase and fructose-bisphosphate aldolase proteins from Candida glabrata and Candida albicans. Medicinal Chemistry Research, 32, 2356-2369.
DOI:10.1007/s00044-023-03139-2

Lopez-Sanchez, M. A., Garcia-Rodriguez, M. del C., Aguayo-Ortiz, R., Hernandez-Cruz, E., Figueroa-Figueroa, D. I., & Hernandez-Luis, F.* (2023). Synthesis of quinazolin-2,4,6-triamine derivatives as non-purine Xanthine oxidase inhibitors and exploration of their toxicological potential. ChemMedChem, 18(20), e202300184.
DOI:10.1002/cmdc.202300184

Velasco-Saavedra, M. A., Mar-Antonio, E., & Aguayo-Ortiz, R.* (2023). Molecular insights into the covalent binding of zoxamide to the β-tubulin of Botrytis cinerea. Journal of Chemical Information and Modeling, 63(20), 6386-6395.
DOI:10.1021/acs.jcim.3c00911

Martínez-Conde, C., Colín-Lozano, B., Gutiérrez-Hernández, A., Hernández-Núñez, E., Yépez-Mulia, L., Colorado-Pablo, L. F., Aguayo-Ortiz, R., Escalante, J., Rivera-Leyva, J., Sánchez-Carranza, J. N., Barbosa-Cabrera, E., & Navarrete-Vázquez, G.* (2023). Enhancing giardicidal activity and aqueous solubility through the development of “RetroABZ”, a regioisomer of albendazole: in vitro, in vivo, and in silico studies. International Journal of Molecular Sciences, 24(19), 14949.
DOI:10.3390/ijms241914949

Díaz-Rojas, M., González-Andrade, M., Aguayo-Ortiz, R., Rodríguez-Sotres, R., Pérez-Vásquez, A., Madariaga-Mazón, A., & Mata, R.* (2023). 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. Frontiers in Pharmacology, 14, 1281045.
DOI:10.3389/fphar.2023.1281045

Martínez-Rodríguez, O. P., García-Contreras, R., Aguayo-Ortiz, R., Figueroa, M.* (2023). Antimicrobial and antibiofilm activity of fungal metabolites on methicillin-resistant Staphylococcus aureus (ATCC 43300) mediated by SarA and AgrA. Biofouling, 39(8), 830-837.
DOI:10.1080/08927014.2023.2276926

Cano-González, L., Espinosa-Mendoza, J. D., Matadamas-Martínez, F., Romero-Velásquez, A., Flores-Ramos, M., Colorado-Pablo, L. F., Cerbón-Cervantes, M. A., Castillo, R., González-Sánchez, I., Yépez-Mulia, L.*, Hernández-Campos, A.*, & Aguayo-Ortiz, R.* (2023). Structure-based optimization of carbendazim-derived tubulin polymerization inhibitors through alchemical free energy calculations. Journal of Chemical Information and Modeling, 63(22), 7228-7238.
DOI:10.1021/acs.jcim.3c01379

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

Madrigal-Angulo, J. L., Ménez-Guerrero, C., Estrada-Soto, S., Ramírez-Espinosa, J. J., Almanza-Pérez, J. C., León-Rivera, I., Hernández-Núñez, E., Aguirre-Vidal, Y., Flores-León, C. D., Aguayo-Ortíz, R., & Navarrete-Vazquez, G.* (2022). 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 α/γ modulation. Bioorganic & Medicinal Chemistry Letters, 70, 128804.
DOI:10.1016/j.bmcl.2022.128804

Bak, J. J., Aguayo-Ortiz, R., Rathod, N., Primeau, J. O., Khan, M. B., Robia, S. L., Lemieux, M. J., Espinoza-Fonseca, L. M., & Young, H. S.* (2022). Primitive Phospholamban- and Sarcolipin-like Peptides Inhibit the Sarcoplasmic Reticulum Calcium Pump SERCA. Biochemistry, 61(14), 1419-1430.
DOI:10.1021/acs.biochem.2c00246

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, 106750.
DOI:10.1016/j.bpc.2021.106750

Liu, A. Y., Aguayo-Ortiz, R., Guerrero-Serna, G., Wang, N., Blin, M. G., Goldstein, D. R., & Michel Espinoza-Fonseca, L.* (2022). Homologous cardiac calcium pump regulators phospholamban and sarcolipin adopt distinct oligomeric states in the membrane. Computational and Structural Biotechnology Journal, 20, 380-384.
DOI:10.1016/j.csbj.2021.12.031

Martínez-Rosas, V., Hernández-Ochoa, B., Navarrete-Vázquez, G., Martínez-Conde, C., Gómez-Chávez, F., Morales-Luna, L., González-Valdez, A., Arreguin-Espinosa, R.,Enríquez-Flores, S., de la Cruz, V. P., Aguayo-Ortiz, R., Wong-Baeza, C., Baeza-Ramírez, I., & Gómez-Manzo, S.* (2022). Kinetic and Molecular Docking Studies to Determine the Effect of Inhibitors on the Activity and Structure of Fused G6PD::6PGL Protein from Trichomonas vaginalis. Molecules, 27(4), 1174.
DOI:10.3390/molecules27041174

Bibian-García, J. A., Ortiz-Ramírez, J. A., Almanza-Villegas, L. M., Aguayo-Ortiz, R., Cano-Canchola, C., Cuéllar-Cruz, M., & López-Romero, E.* (2022). A GDPase/UDPase bifunctional enzyme from Candida albicans: purification and biochemical characterization. Antonie van Leeuwenhoek, 115(4), 505-519.
DOI:10.1007/s10482-022-01714-y

Pretelín-Castillo, G., Miranda, M. S., Espitia, C., Chávez-Santos, R. M., Suárez-Castro, A., Chacón-García, L., Aguayo-Ortiz, R., & Martinez, R.* (2021). (2Z)-3-Hydroxy-3-(4-R-Phenyl)-Prop-2-Enedithioic Acids as New Antituberculosis Compounds. Infection and Drug Resistance, 14, 4323-4332.
DOI:10.2147/IDR.S328132

Ramos-Orea, A., Ramírez-Apan, T., Chávez-Santos, R. M., Aguayo-Ortiz, R., Espitia, C., Silva Miranda, M., Torres-Ochoa, R. O.*, & Martínez, R.* (2021). Total syntheses and antiproliferative activities of prenostodione and its analogues. Organic & Biomolecular Chemistry, 19(38), 8272-8280.
DOI:10.1039/d1ob00897h

Aguayo-Ortiz, R., Creech, J., Jiménez-Vázquez, E. N., Guerrero-Serna, G., Wang, N., da Rocha, A. M., Herron, T. J., & Espinoza-Fonseca, L. M.* (2021). A multiscale approach for bridging the gap between potency, efficacy, and safety of small molecules directed at membrane proteins. Scientific Reports, 11(1), 16580.
DOI:10.1038/s41598-021-96217-7

Hernández‐Ochoa, B., Navarrete‐Vázquez, G., Aguayo‐Ortiz, R., Ortiz‐Ramírez, P., Morales‐Luna, L., Martínez‐Rosas, V., González‐Valdez, A., Gómez‐Chávez, F., Enríquez‐Flores, S., Wong‐Baeza, C., Baeza‐Ramírez, I., de la Cruz, V. P., & Gómez‐Manzo, S.* (2021). Identification and In Silico Characterization of Novel Helicobacter pylori Glucose-6-Phosphate Dehydrogenase Inhibitors. Molecules, 26(16), 4955.
DOI:10.3390/molecules26164955

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, 12(15), 2765-2775.
DOI:10.1021/acschemneuro.1c00313

Aguayo-Ortiz, R., Creech, J., Jiménez-Vázquez, E. N., Guerrero-Serna, G., Wang, N., da Rocha, A. M., Herron, T. J., & Espinoza-Fonseca, L. M. (2021). From atoms to cells: bridging the gap between potency, efficacy, and safety of small molecules directed at a membrane protein. bioRxiv (Cold Spring Harbor Laboratory).
DOI:10.1101/2021.03.19.432117

Fisher, M. E., Bovo, E., Aguayo-Ortiz, R., Cho, E. E., Pribadi, M. P., Dalton, M. P., Rathod N., Lemieux M. J., Espinoza-Fonseca L. M., Robia S. L., Zima A. V., & Young, H. S.* (2021). Dwarf open reading frame (DWORF) is a direct activator of the sarcoplasmic reticulum calcium pump SERCA. ELife, 10.
DOI:10.7554/eLife.65545

Martínez-Ortega, U., Figueroa-Figueroa, D. I., Hernández-Luis, F., & Aguayo-Ortiz, R.* (2021). In Silico Characterization of Masitinib Interaction with SARS-CoV-2 Main Protease. ChemMedChem, 16(15), 2339-2344.
DOI:10.1002/cmdc.202100375

Raguimova, O. N., Aguayo-Ortiz, R., Robia, S. L., & Espinoza-Fonseca, L. M.* (2020). Dynamics-Driven Allostery Underlies Ca²⁺-Mediated Release of SERCA Inhibition by Phospholamban. Biophysical Journal, 119(9), 1917-1926.
DOI:10.1016/j.bpj.2020.09.014

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

Aguayo-Ortiz, R.*, & Espinoza-Fonseca, L. M.* (2020). Atomistic Structure and Dynamics of the Ca²⁺-ATPase Bound to Phosphorylated Phospholamban. International Journal of Molecular Sciences, 21(19), 1-15.
DOI:10.3390/ijms21197261

Aguayo-Ortiz, R., Fernández-De Gortari, E., & Espinoza-Fonseca, L. M.* (2020). Conserved Luminal C-Terminal Domain Dynamically Controls Interdomain Communication in Sarcolipin. Journal of Chemical Information and Modeling, 60(8), 3985-3991.
DOI:10.1021/acs.jcim.0c00418

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, 28(13), 115510.
DOI:10.1016/j.bmc.2020.115510

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., & Michel Espinoza-Fonseca, L.* (2020). Linking Biochemical and Structural States of SERCA: Achievements, Challenges, and New Opportunities. International Journal of Molecular Sciences, 21(11), 1-32.
DOI:10.3390/ijms21114146

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

Fernández-de Gortari, E., Aguayo-Ortiz, R., Autry, J. M., & Michel Espinoza-Fonseca, L.* (2020). A hallmark of phospholamban functional divergence is located in the N-terminal phosphorylation domain. Computational and Structural Biotechnology Journal, 18, 705-713.
DOI:10.1016/j.csbj.2020.02.016

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

Bak, J. J., Aguayo-Ortiz, R., Khan, M. B., Robia, S. L., Lemieux, M. J., Espinoza-Fonseca, L. M., & Young, H. S. (2020). Sarcolambans are phospholamban- and sarcolipin-like regulators of the sarcoplasmic reticulum calcium pump SERCA. bioRxiv (Cold Spring Harbor Laboratory).
DOI:10.1101/2020.07.19.211243

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

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

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), 27.
DOI:10.22201/fq.18708404e.2019.2.67211

Salla, M., Aguayo-Ortiz, R., Danmaliki, G. I., Zare, A., Said, A., Moore, J., Pandya, V., Manaloor, R., Fong, S., Blankstein, A. R., Gibson, S. B., Garcia, L. R., Meier, P., Bhullar, K. S., Hubbard, B. P., Fiteh, Y., Vliagoftis, H., Goping, I. S., Brocks, D., Hwang, P., Velazquez-Martinez, C. A., & Baksh, S.* (2018). Identification and Characterization of Novel Receptor-Interacting Serine/Threonine‐Protein Kinase 2 Inhibitors Using Structural Similarity Analysis. Journal of Pharmacology and Experimental Therapeutics, 365(2), 354-367.
DOI:10.1124/jpet.117.247163

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

Gutiérrez-Gutiérrez, F., Palomo-Ligas, L., Hernández-Hernández, J. M., Pérez-Rangel, A., Aguayo-Ortiz, R., Hernández-Campos, A., Castillo, R., González-Pozos, S., Cortés-Zárate, R., Ramírez-Herrera, M.A., Mendoza-Magaña, M.L., & Castillo-Romero, A.* (2017). Curcumin alters the cytoskeleton and microtubule organization on trophozoites of giardia lamblia. Acta Tropica, 172, 113-121.
DOI:10.1016/j.actatropica.2017.04.027

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., & 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., 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

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

Flores-Carrillo, P., Velázquez-López, J. M., Aguayo-Ortiz, R., Hernández-Campos, A., Trejo-Soto, P. J., Yépez-Mulia, L., & Castillo, R.* (2017). Synthesis, antiprotozoal activity, and chemoinformatic analysis of 2-(methylthio)-1H-benzimidazole-5-carboxamide derivatives: Identification of new selective giardicidal and trichomonicidal compounds. European Journal of Medicinal Chemistry, 137, 211-220.
DOI:10.1016/j.ejmech.2017.05.058

Aldawsari, F. S., Aguayo-Ortiz, R., Kapilashrami, K., Yoo, J., Luo, M., Medina-Franco, J. L., & Velázquez-Martínez, C. A.* (2016). Resveratrol-salicylate derivatives as selective DNMT3 inhibitors and anticancer agents. Journal of Enzyme Inhibition and Medicinal Chemistry, 31(5), 695-703.
DOI:10.3109/14756366.2015.1058256

Trejo-Soto, P. J., Aguayo-Ortiz, R., Yépez-Mulia, L., Hernández-Campos, A., Medina-Franco, J. L., & Castillo, R.* (2016). Insights into the structure and inhibition of giardia intestinalis arginine deiminase: Homology modeling, docking, and molecular dynamics studies. Journal of Biomolecular Structure and Dynamics, 34(4), 732-748.
DOI:10.1080/07391102.2015.1051115

Aldawsari, F. S.*, Aguiar, R. P., Wiirzler, L. A. M., Aguayo-Ortiz, R., Aljuhani, N., Cuman, R. K. N., Medina-Franco, J. L., Siraki, A. G., & Velázquez-Martínez, C. A. (2016). Anti-inflammatory and antioxidant properties of a novel resveratrol-salicylate hybrid analog. Bioorganic and Medicinal Chemistry Letters, 26(5), 1411-1415.
DOI:10.1016/j.bmcl.2016.01.069

Aldawsari, F. S., Elshenawy, O. H., El Gendy, M. A. M., Aguayo-Ortiz, R., Baksh, S., El-Kadi, A. O. S., & Velázquez-Martínez, C. A. (2015). Design and synthesis of resveratrol–salicylate hybrid derivatives as CYP1A1 inhibitors. Journal of Enzyme Inhibition and Medicinal Chemistry, 30(6), 884-895.
DOI:10.3109/14756366.2014.979347