Publicaciones últimos 5 años
2024
Barrionuevo EM, Peralta E, Manzur De Nardi A, et al. In Silico Screening Identification of Fatty Acids and Fatty Acid Derivatives with Antiseizure Activity: In Vitro and In Vivo Validation. Pharmaceutics. 2024;16(8):996. Published 2024 Jul 27. https://doi.org/10.3390/pharmaceutics16080996
Talevi A, Bellera C. An update on the novel methods for the discovery of antiseizure and antiepileptogenic medications: where are we in 2024?. Expert Opin Drug Discov. 2024;19(8):975-990. https://doi.org/10.1080/17460441.2024.2373165
Morales JF, Ruiz ME, Stratford RE and Talevi A. Application of machine learning to predict unbound drug bioavailability in the brain. Front. Drug Discov 2024; 4:1360732. https://doi.org/10.3389/fddsv.2024.1360732
Talevi A and Bellera CL (2024) Clustering of small molecules: new perspectives and their impact on natural product lead discovery. Front. Nat. Produc.2024; 3:1367537. https://doi.org/10.3389/fntpr.2024.1367537
Talevi A. Computer-Aided Drug Discovery and Design: Recent Advances and Future Prospects. Methods Mol Biol. 2024;2714:1-20. doi:10.1007/978-1-0716-3441-7_1
2023
Corvi MM, Rossi F, Ganuza A, Alonso AM, Alberca LN, Dietrich RC, Gavernet L, Talevi A. Triclabendazole and clofazimine reduce replication and spermine uptake in vitro in Toxoplasma gondii. Parasitology Research 123(1):69 (2023). http://dx.doi.org/10.1007/s00436-023-08062-4
Rivero Berti, I, Gantner, ME, Rodriguez, S, Islan, GA, Fávaro, WJ, Talevi, A, Castro, GR, Durán, N. Potential biocide roles of violacein. Frontiers in Nanotechnology 5: 1186386 (2023). https://doi.org/10.3389/fnano.2023.1186386
Mori Cortés, N, Scioli Montoto, S, Ruiz, ME, Califano, A, Zaritzky, N, Lorenzo, G. Rheological properties and microstructure of thermodynamically stable microemulsions as factors influencing the release rate of liposoluble vitamins. Food Hydrocolloids 141: 108699 (2023). http://dx.doi.org/10.1016/j.foodhyd.2023.108699
Boztepe, T, Scioli Montoto, S, Gambaro, R, Ruiz, ME, Cabrera, S, Aleman, J, Islan, G, Castro, GR, León, I. Design, synthesis, characterization and evaluation of the antitumoral activity of the anti-HT-29 colorectal cell line activity of novel 8-oxyquinolinate-platinum(II)-loaded nanostructured lipid carriers targeted with riboflavin. Pharmaceutics 15: 1021 (2023). https://doi.org/10.3390/pharmaceutics15031021
Erdozain S, Barrionuevo E, Ripoll L, Mier P, Andrade-Navarro MA. Protein repeats evolve and emerge in giant viruses. J Struct Biol 215:107962 (2023). https://doi.org/10.1016/j.jsb.2023.107962
Llanos, M. A., Enrique, N., Esteban-López, V., Scioli-Montoto, S., Sánchez-Benito, D., Ruiz, M. E., Milesi, V., López, D. E., Talevi, A., Martín, P., & Gavernet, L. (2023). A Combined Ligand- and Structure-Based Virtual Screening To Identify Novel NaV1.2 Blockers: In Vitro Patch Clamp Validation and In Vivo Anticonvulsant Activity. Journal of chemical information and modeling, 10.1021/acs.jcim.3c00645. Advance online publication. https://doi.org/10.1021/acs.jcim.3c00645
Muraca, G., Ruiz, M. E., Gambaro, R. C., Scioli-Montoto, S., Sbaraglini, M. L., Padula, G., Cisneros, J. S., Chain, C. Y., Álvarez, V. A., Huck-Iriart, C., Castro, G. R., Piñero, M. B., Marchetto, M. I., Alba Soto, C., Islan, G. A., & Talevi, A. (2023). Nanostructured lipid carriers containing benznidazole: physicochemical, biopharmaceutical and cellular in vitro studies. Beilstein journal of nanotechnology, 14, 804–818. https://doi.org/10.3762/bjnano.14.66
Ruatta, S. M., Prada Gori, D. N., Fló Díaz, M., Lorenzelli, F., Perelmuter, K., Alberca, L. N., Bellera, C. L., Medeiros, A., López, G. V., Ingold, M., Porcal, W., Dibello, E., Ihnatenko, I., Kunick, C., Incerti, M., Luzardo, M., Colobbio, M., Ramos, J. C., Manta, E., Minini, L., … Comini, M. A. (2023). Garbage in, garbage out: how reliable training data improved a virtual screening approach against SARS-CoV-2 MPro. Frontiers in pharmacology, 14, 1193282. https://doi.org/10.3389/fphar.2023.1193282
Garofalo, F. M., Sbaraglini, M. L., Barrionuevo, E. M., Peralta, E., Bonifazi, E. L., Talevi, A., & Gavernet, L. (2023). Synthesis and biological evaluation of new antiseizure compounds derived from valproic acid. Future medicinal chemistry, 15(9), 735–743. https://doi.org/10.4155/fmc-2022-0222
Prada Gori, D. N., Alberca, L. N., & Talevi, A. (2023). Making the most effective use of available computational methods for drug repositioning. Expert opinion on drug discovery, 18(5), 495–503. https://doi.org/10.1080/17460441.2023.2198700
Llanos, M. A., Alberca, L. N., Ruiz, M. D., Sbaraglini, M. L., Miranda, C., Pino-Martinez, A., Fraccaroli, L., Carrillo, C., Alba Soto, C. D., Gavernet, L., & Talevi, A. (2023). A combined ligand and target-based virtual screening strategy to repurpose drugs as putrescine uptake inhibitors with trypanocidal activity. Journal of computer-aided molecular design, 37(2), 75–90. https://doi.org/10.1007/s10822-022-00491-0
Prada Gori D.N., Ruatta S., Fló M., Alberca L.N, Bellera C.L., Park S., Heo J., Lee H., Park K., Pritsch O., Shum D., Comini M., Talevi A. Drug Repurposing Screening Validated by Experimental Assays Identifies two Clinical DrugsTargeting SARS-CoV-2 Main Protease (2023). Frontiers in Drug Discovery, 2, 1082065. https://doi.org/10.3389/fddsv.2022.1082065
2022
Prada Gori D.N., Alberca L.N., Rodriguez S., Alice J.I., Llanos M., Bellera C.L., Talevi A. LIDeB Tools: A Latin American resource of freely available, open-source cheminformatics apps (2022). Artificial Intelligence in the Life Sciences 2, 10049. https://doi.org/10.1016/j.ailsci.2022.100049
Prada Gori D.N., Llanos M., Bellera C.L., Talevi A., Alberca L.N. iRaPCA and SOMoC: Development and Validation of Web Applications for New Approaches for the Clustering of Small Molecules (2022). Journal of Chemical Information and Modeling 62 (12), 2987-2998. 10.1021/acs.jcim.2c00265
Llanos M., Alberca L., Ruiz M.D., Sbaraglini M.L., Miranda C., Pino-Martinez A., Fraccaroli L., Carrillo C., Alba Soto C.D., Gavernet L., Talevi A. A Combined Ligand and Target-based Virtual Screening Strategy to Repurpose Drugs as Putrescine Uptake Inhibitors with Trypanocidal Activity (2022). Journal of Computer-Aided Molecular Design. https://doi.org/10.1007/s10822-022-00491-0
Llanos M., Ventura C., Martín P., Enrique N., Felice J.I., Gavernet L., Milesi V. Novel Dimeric hHv1 Model and Structural Bioinformatic Analysis Reveal an ATP-Binding Site Resulting in a Channel Activating Effect (2022). Journal of Chemical Information and Modeling, 62, 13, pp. 3200–3212. https://doi.org/10.1021/acs.jcim.1c01396
Llanos M., Enrique N., Sbaraglini M.L., Garofalo F.M., Talevi A., Gavernet L., Martín P. Structure-Based Virtual Screening Identifies Novobiocin, Montelukast, and Cinnarizine as TRPV1 Modulators with Anticonvulsant Activity In Vivo (2022). Journal of Chemical Information and Modeling, 62, 12, pp. 3008–3022. https://doi.org/10.1021/acs.jcim.2c00312
Talevi A., Morales J. F., Hather G., Podichetty J. T., Kim S., Bloomingdale P. C., Burton J., Brown J. D., Winterstein A. G., Schmidt S., White J. K. Machine Learning in Drug Discovery and Development Part 1: A Primer (2022) CPT: Pharmacometrics and Systems Pharmacology 9(3), 129-142. 10.1002/psp4.12491
Talevi A. Antiseizure Medication Discovery: Recent and Future Paradigm Shifts (2022) Epilepsia Open 7(S1), S133-S141. DOI: 10.1002/epi4.12581
Talevi A. Potential Medicinal Effects and Applications of Stevia Constituents (2022) Phytochemistry Reviews 21(1), 161-178. DOI: 10.1007/s11101-021-09753-5
Gantner M.E., Llanos M.A., Garofalo F.M., Villalba M.L., Gavernet L. Computational and Synthetic Target-based Approaches to the Discovery of Novel Anticonvulsant Compounds (2021). Current Medicinal Chemistry, 28, 33, pp. 6866-6894. DOI: https://doi.org/10.2174/0929867328666210506161234
Gantner M.E., Prada Gori D.N., Llanos M.A., Talevi A., Angeli A., Vullo D., Supuran C.T., Gavernet L. Identification of New Carbonic Anhydrase VII Inhibitors by Structure-Based Virtual Screening (2022) Journal of Chemical Information and Modeling, 62,19, pp. 4760-4770. DOI: https://doi.org/10.1021/acs.jcim.2c00910
Scioli Montoto, S.; Sbaraglini, M.L.; Cisneros, S.; Chain, Y.; Ferretti, V.; León, I.; Alvarez, V.; Castro, G.; Islan, G.; Talevi, A.; Ruiz, M.E. Novel Phenobarbital-loaded nanostructured lipid carriers for epilepsy treatment: from QbD to in vivo evaluation (2022). Front Chem 10:908386. DOI: https://doi.org/10.3389/fchem.2022.908386
Llanos M., Alberca L., Vilchez Larrea S., Schoijet A., Alonso G., Bellera C., Gavernet L., Talevi A. Homology Modeling and Molecular Dynamics Simulations of Trypanosoma cruzi Phosphodiesterase b1 (2021). Chemistry and Biodiversity, 19, 1, pp. n/a-n/a. DOI: https://doi.org/10.1002/cbdv.202100712
Ceschan, N.E.; Scioli Montoto, S.; Sbaraglini, M.L.; Ruiz, M.E.; Smyth, H.D.; Bucalá, V.; Ramírez-Rigo, M.V. Nebulization of a polyelectrolyte-drug system for systemic hypertension treatment (2022) Eur J Pharm Sci 170: 106108. DOI: https://doi.org/10.1016/j.ejps.2021.106108
Fallico M., Alberca L.N., Gori D.N.P., Gavernet L., Talevi A. Machine Learning Search of Novel Selective NaV1.2 and NaV1.6 Inhibitors as Potential Treatment Against Dravet Syndrome (2022). Ribeiro, P.R.d.A., Cota, V.R., Barone, D.A.C., de Oliveira, A.C.M. (eds) Computational Neuroscience. LAWCN 2021. Communications in Computer and Information Science, vol 1519. Springer, Cham. DOI: https://doi.org/10.1007/978-3-031-08443-0_7
2021
Llanos M., Gantner M., Rodriguez S., Alberca L., Bellera C.L., Talevi A., Gavernet L. Strengths and Weaknesses of Docking Simulations in the SARS-CoV-2 Era: the Main Protease (Mpro) Case Study (2021). Journal of Chemical Information and Modelling, 61,8, pp. 3758-3770. DOI: https://doi.org/10.1021/acs.jcim.1c00404
Alice J. I., Bellera C. L., Benítez D., Comini M. A., Duchowicz P. R., & Talevi A. (2021). Ensemble learning application to discover new trypanothione synthetase inhibitors. Molecular diversity, 25(3), 1361–1373. https://doi.org/10.1007/s11030-021-10265-9
Enrique A. V., Di Ianni M. E., Goicoechea S., Lazarowski A., Valle-Dorado M. G., Costa J., Rocha L., Girardi E., & Talevi A. (2021). New anticonvulsant candidates prevent P-glycoprotein (P-gp) overexpression in a pharmacoresistant seizure model in mice. Epilepsy & behavior : E&B, 121(Pt B), 106451. https://doi.org/10.1016/j.yebeh.2019.106451
S. Scioli Montoto, G. Muraca, M. Di Ianni, M. Couyoupetrou, G. Pesce, G.A. Islan, C.Y. Chain, M.E. Vela, M.E. Ruiz, A. Talevi, G.R. Castro. (2021). Preparation, physicochemical and biopharmaceutical characterization of oxcarbazepine-loaded nanostructured lipid carriers as potential antiepileptic devices, Journal of Drug Delivery Science and Technology, 63,102470. https://doi.org/10.1016/j.jddst.2021.102470
Talevi, A. Potential medicinal effects and applications of stevia constituents. Phytochem Rev. https://doi.org/10.1007/s11101-021-09753-5
Talevi, A., Duran, N., & Castro, G. R. (2021). Editorial: Lipid Nanoparticles as a Novel Strategy to Deliver Bioactive Molecules. Frontiers in chemistry, 9, 655480. https://doi.org/10.3389/fchem.2021.655480
Bellera, C., Llanos M., Gantner M., Rodriguez S., Gavernet L., Comini M., Talevi A. Can drug repurposing strategies be the solution to the COVID-19 crisis? (2021). Expert Opinion on Drug Discovery, pp. 605-612. DOI: https://doi.org/10.1080/17460441.2021.1863943
2020
Scioli Montoto, S., Muraca G., Ruiz, M.E. Solid Lipid Nanoparticles for Drug Delivery: Pharmacological and Biopharmaceutical Aspects (2020). Frontiers in Molecular Biosciences, 7, pp. 1-24. DOI:
Bélgamo, J.A., Alberca, L.N. Pórfido J.L., Caram Romero, F. N., Rodriguez, Talevi, A, Córsico, B., Franchini, G. R.. Application of target repositioning and in silico screening to exploit fatty acid binding proteins (FABPs) from Echinococcus multilocularis as possible drug targets (2020). Journal of Computer-Aided Molecular Design (2020), 34, pp. 1275–1288. DOI:
Morales, J.F., Chuguransky, S.R, Alberca, L.N, Alice, J.I., Goicoechea, S., Ruiz, M.E., Bellera, C.L., Talevi, A. Positivity Predictive Value surfaces as a complementary tool to assess the performance of virtual screening methods (2020). Mini Reviews in Medicinal Chemistry, 20(14), pp. 1447-1460. DOI:
Auzmendi, J., Palestro, P., Blachman, A., Gavernet, L., Merelli, A., Talevi, A., Calabrese, G.C., Ramos, A.J., Lazarowski, A. Cannabidiol (CBD) Inhibited Rhodamine-123 Efflux in Cultured Vascular Endothelial Cells and Astrocytes Under Hypoxic Conditions (2020). Frontiers in Behavioral Neuroscience, 14, 32. DOI:10.3389/fnbeh.2020.00032
Enrique, A.V., Martín, P., Sbaraglini, M.L., Talevi, A, Milesi, V. Parabens inhibit hNav 1.2 channels (2020). Biomedicine & Pharmacotherapy, 128, e110250. DOI: https://doi.org/10.1016/j.biopha.2020.110250
Sbaraglini, M.L., Chuguransky, S.R., Palestro, P., Gavernet, L., Talevi, A., García Liñares, G. Lipase Catalyzed Synthesis of Alkyl Phenylacetates with Anticonvulsant Activity (2020). Latin Americna Journal of Pharmacist, 39(7), pp. 1350-1356.
Muraca, G.S., Talevi, Añ, Pesce, G. Enfermedad de Chagas: Novedades en nanomedicinas como estrategia terapéutica. (2020). Revista en Ciencia Reguladora, 6 , pp. 32-37.
Sabatier, L.L., Palestro, P.H., Enrique, A.V., Pastore, V., Sbaraglini, M.L., Martín, P., Gavernet, L. Design, synthesis and biological evaluation of N-substituted α-hydroxyimides and 1,2,3-oxathiazolidine-4-one-2,2-dioxides with anticonvulsant activity (2020). Journal of Enzyme Inhibition and Medicinal Chemistry, 34(1), pp. 1465-1473. DOI: 10.1080/14756366.2019.1651722.
Llanos, M.A., Sbaraglini, M.L., Villalba, M.L., Ruiz, M.D., Carrillo, C., Alba Soto, C., Talevi, A., Angeli, A., Parkkila, S., Supuran, C.T., Gavernet, L. A structure-based approach towards the identification of novel antichagasic compounds: Trypanosoma cruzi carbonic anhydrase inhibitors (2020). Journal of Enzyme Inhibition and Medicinal Chemistry, 35(1), pp. 21-30. DOI: 10.1080/14756366.2019.1677638.
Talevi, A., Morales, J.F., Hather, G., Podichetty, J.T., Kim, S., Bloomingdale, P.C., Kim, S., Burton, J., Brown, J.D., Winterstein, A.G., Schmidt, S., White, J.K., Conrado, D.J (2020). CPT Pharmacometrics and systems pharmacology, 9(3), pp. 129-142. DOI: 10.1002/psp4.12491.
Talevi, A., Bellera, C.L. Challenges and opportunities with drug repurposing: finding strategies to find alternative uses of therapeutics (2020) Expert Opinion on Drug Discovery, 15(4), pp. 397-401. DOI: 10.1080/17460441.2020.1704729.
Bellera, C.L., Alberca, L.N., Sbaraglini, M.L., Talevi, A. In Silico Drug Repositioning for Chagas Disease (2020). Current Medicinal Chemistry, 27(5), pp. 662-675. DOI: 10.2174/0929867326666191016114839.
2019
1.- Auzmendi, J., Palestro, P., Blachman, A., Gavernet, L., Merelli, A., Talevi, A., Calabrese, G.C., Ramos, A.J., Lazarowski, A. Cannabidiol (CBD) Inhibited Rhodamine-123 Efflux in Cultured Vascular Endothelial Cells and Astrocytes Under Hypoxic Conditions (2019). Frontiers in Behavioral Neuroscience. DOI: 10.3389/fnbeh.2020.00032.
2.- Talevi, A., Carrillo, C., Comini, M. The thiol-polyamine metabolism of Trypanosoma cruzi: molecular targets and drug repurposing strategies (2019). Current medicinal chemistry, 26(36), pp. 6614-6635. DOI: 10.2174/0929867325666180926151059.
3.- Sbaraglini, M.L., Bellera, C.L., Quarroz Braghini, J., Areco, Y., Miranda, C., Carrillo, C., Kelly, J., Buchholz, B., Gelpi, R.J., Talevi, A., Alba Soto, C.D. (2019). Combined therapy with Benznidazole and repurposed drugs Clofazimine and Benidipine for chronic Chagas disease. European Journal of Medicinal Chemistry, 184:111778. DOI: 10.1016/j.ejmech.2019.111778.
4.- Rodenak-Kladniew, B., Scioli Montoto, S., Sbaraglini, M.L., Di Ianni, M., Ruiz, M.E., Talevi, A., Alvarez, V.A., Durán, N., Castro, G.R., Islan, G.A. Hybrid Ofloxacin/eugenol co-loaded solid lipid nanoparticles with enhanced and targetable antimicrobial properties (2019). International Journal of Pharmaceutics, 569:118575. DOI: 10.1016/j.ijpharm.2019.118575.
5.- Goicoechea, S., Sbaraglini, M.L., Chuguransky, S.R., Morales, J.F., Ruiz, M.E., Talevi, A., Bellera, C.L. Application of Machine Learning Approaches to Identify New Anticonvulsant Compounds Active in the 6 Hz Seizure Model, (2019). Computational Neuroscience. LAWCN 2019. Communications in Computer and Information Science, 1068, pp.3-19. DOI: 10.1007/978-3-030-36636-0_1
6.- Enrique, A.V., Di Ianni, M.E., Goicoechea, S., Lazarowski, A., Valle-Dorado, M.G., Costa, J.J.L., Rocha, L., Girardi, E., Talevi, A. New anticonvulsant candidates prevent P-glycoprotein (P-gp) overexpression in a pharmacoresistant seizure model in mice (2019). Epilepsy & Behavior, 106451. DOI: 10.1016/j.yebeh.2019.106451.
7.- Bellera, C.L., Talevi, A. Quantitative structure–activity relationship models for compounds with anticonvulsant activity (2019). Expert opinion on drug discovery 14(7), pp.653-665. DOI: 10.1080/17460441.2019.1613368.
8.- Alberca, L.N., Chuguransky, S.R., Alvárez, C.L., Talevi, A., Salas-Sarduy, E. In silico Guided Drug Repurposing: Discovery of New Competitive and Non-competitive Inhibitors of Falcipain-2 (2019). Frontiers in Chemistry, 7, 534. DOI: 10.3389/fchem.2019.00534
9.- Bellera, C.L., Sbaraglini, M.L., Alberca, L.N., Alice, J.I., Talevi, A. In Silico Modeling of FDA-Approved Drugs for Discovery of Therapies Against Neglected Diseases: A Drug Repurposing Approach (2019). Repurposing Techniques and Methodologies. In Silico Drug Design, chapter 21, pp 625-648. DOI: 10.1016/B978-0-12-816125-8.00021-3
10.- Cacicedo, M.L., Ruiz, M.C., Scioli Montoto, S., Ruiz, M.E., Fernández, M.A., Torres Sanchez, R.M., Baran, E.J., Castro, G.R., León, E.I. Lipid nanoparticles – Metvan: revealing a novel way to deliver a vanadium compound to bone cancer cells (2019). New Journal of Chemistry, 43, pp. 17726-17734. DOI: 10.1039/C9NJ01634A