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Mode of action of p-quinone derivatives with trypanocidal activity studied by experimental and in silico models.

Ballesteros-Casallas A, Quiroga C, Ortiz C, Benítez D, Denis PA, Figueroa D, Salas CO, Bertrand J, Tapia RA, Sánchez P, Miscione GP, Comini MA, Paulino M. Ballesteros-Casallas A, et al. Eur J Med Chem. 2023 Jan 15;246:114926. doi: 10.1016/j.ejmech.2022.114926. Epub 2022 Nov 17. Eur J Med Chem. 2023. PMID: 36508970

Development of 3D-QSAR and pharmacophoric models to design new anti-Trypanosoma cruzi agents based on 2-aryloxynaphthoquinone scaffold.

Paulino M, Espinosa-Bustos C, Bertrand J, Cabezas D, Mella J, Dávila B, Cerecetto H, Ballesteros-Casallas A, Salas CO. Paulino M, et al. Among authors: ballesteros casallas a. SAR QSAR Environ Res. 2022 Sep;33(9):701-728. doi: 10.1080/1062936X.2022.2120069. SAR QSAR Environ Res. 2022. PMID: 36106834

Pouring SIRAH on NAMD.

Cantero J, Ballesteros-Casallas A, Santos LHS, Paulino M, Pantano S. Cantero J, et al. Among authors: ballesteros casallas a. J Phys Chem B. 2024 Dec 5;128(48):11971-11980. doi: 10.1021/acs.jpcb.4c03278. Epub 2024 Sep 25. J Phys Chem B. 2024. PMID: 39322588

Antifungal and Antiparasitic Activities of Metallocene-Containing Fluconazole Derivatives.

Lin Y, Scalese G, Bulman CA, Vinck R, Blacque O, Paulino M, Ballesteros-Casallas A, Pérez Díaz L, Salinas G, Mitreva M, Weil T, Cariou K, Sakanari JA, Gambino D, Gasser G. Lin Y, et al. Among authors: ballesteros casallas a. ACS Infect Dis. 2024 Mar 8;10(3):938-950. doi: 10.1021/acsinfecdis.3c00577. Epub 2024 Feb 8. ACS Infect Dis. 2024. PMID: 38329933

The SIRAH force field: A suite for simulations of complex biological systems at the coarse-grained and multiscale levels.

Klein F, Soñora M, Helene Santos L, Nazareno Frigini E, Ballesteros-Casallas A, Rodrigo Machado M, Pantano S. Klein F, et al. Among authors: ballesteros casallas a. J Struct Biol. 2023 Sep;215(3):107985. doi: 10.1016/j.jsb.2023.107985. Epub 2023 Jun 16. J Struct Biol. 2023. PMID: 37331570 Review.

Identification of potential biological target for trypanocidal sesquiterpene lactones derivatives.

Adessi TG, Cantero J, Ballesteros-Casallas A, García ME, Nicotra VE, Paulino M. Adessi TG, et al. Among authors: ballesteros casallas a. J Biomol Struct Dyn. 2023;41(23):14510-14523. doi: 10.1080/07391102.2023.2183031. Epub 2023 Mar 1. J Biomol Struct Dyn. 2023. PMID: 36856082

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