Grupo de Química Computacional (GQC), CEQUINOR (UNLP, CONICET), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Argentina.
| Researcher | Google Scholar | Institutional profile |
|---|---|---|
| Reinaldo Pis Diez | Scholar | |
| Martín J. Lavecchia | Scholar | CEQUINOR, CONICET |
Full institutional record: CEQUINOR publications and CONICET Digital.
KINOTECA: A Navigator of Chemical Datasets with Reported Kinase Inhibitory Activity Guarimata, J.D.; Martínez Heredia, L.; Montiel, E.; Quispe, P.A.; Lavecchia, M.J. Kinases Phosphatases 2026, 4, 22 DOI:10.3390/kinasesphosphatases4030022
Glycosyl coumarins as selective inhibitors of tumor-associated carbonic anhydrase IX and XII: synthesis, structure-activity relationships, and molecular modeling Le Pors, M. S.; Aznar, I.; Giovannuzzi, S.; Supuran, C. T.; Lavecchia, M. J.; Colinas, P. A. International Journal of Molecular Sciences 2026, 27 (8), 3659. DOI: 10.3390/ijms27083659
A critical assessment of computer-aided approaches for identifying FAK inhibitors Quispe-Castillo, P. A.; Lietha, D.; León, I. E.; Lavecchia, M. J. Kinases and Phosphatases 2025, 3 (4), 27. DOI: 10.3390/kinasesphosphatases3040027
NaturAr: a collaborative, open-source database of natural products from Argentinian biodiversity for drug discovery and bioprospecting Martínez Heredia, L.; Quispe, P. A.; Fernández, J. F.; Lavecchia, M. J. Journal of Chemical Information and Modeling 2025, 65 (4), 1889-1900. DOI: 10.1021/acs.jcim.4c01507
Target Fisher: a consensus structure-based target prediction tool, and its application in the discovery of selective MAOB inhibitors Fernández, J. F.; Martínez Heredia, L.; Caracciolo, F.; Esses, D.; Suarez, R.; Siless, G.; Perez, C.; Rodríguez-Franco, M. I.; Fernández, L. R.; Palermo, J. A.; Lavecchia, M. J. Chemistry, a European Journal 2025, 31 (1). DOI: 10.1002/chem.202401838
Update and ADMET profile of the Latin American Natural Product Database: LANaPDB Gómez-García, A.; Lavecchia, M. J.; Olmedo, D. A.; Solís, P. N.; Medina-Franco, J. L. Molecular Informatics 2025, 44, e70013. DOI: 10.1002/minf.70013
Glucoimines incorporating classical and non-classical carbonic anhydrase pharmacophores: design, synthesis, conformational analysis, biological evaluation, and docking simulations Vásquez, I. R.; Riafrecha, L. E.; Martínez Heredia, L.; Echeverría, G. A.; Piro, O. E.; Lavecchia, M. J.; Supuran, C. T.; Colinas, P. A. Journal of Molecular Structure 2025, 1321, 139778. DOI: 10.1016/j.molstruc.2024.139778
Quantitative structure-property relationship for gas-chromatographic retention indices of volatile organic compounds in colored-quinoa seeds Rojas, C.; Cedillo, J. F.; Sarmiento, N.; Pis Diez, R.; Duchowicz, P. R. Journal of Food Composition and Analysis 2025, 137, 106843. DOI: 10.1016/j.jfca.2024.106843
A computational study of the role of cobalt in thiophene adsorption on small Mo and MoCo clusters as site models for the HDS process Del Plá, J.; Pis Diez, R. Surface Science 2024, 749, 122571. DOI: 10.1016/j.susc.2024.122571
Computational prediction of retention times of veterinary antibiotics obtained by liquid chromatography-mass spectrometry Rojas, C.; Sarmiento, N.; Ayora, E.; Pis Diez, R. Journal of the Science of Food and Agriculture 2024. DOI: 10.1002/jsfa.13499
Structural and spectroscopic study and intermolecular chalcogen bonding interactions in 1,3-dicarbonyl compounds Vallejo, L. S.; Jios, J. L.; Ulic, S. E.; Echeverría, G. A.; Piro, O. E.; Pis Diez, R.; Vázquez, C.; Merlo, C. New Journal of Chemistry 2024, 48 (32), 14420-14434. DOI: 10.1039/D4NJ02508C
Unanticipated synthesis of a C3 symmetrical tris-triazine under cyclization conditions of coumarinoyl thioureas with alpha-halo compounds Shabir, G.; Ashraf, S.; Saeed, A.; Hashmi, M. Z.; Hökelek, T.; Nossa González, D. L.; Pis Diez, R.; El-Seedi, H. R.; Bolte, M.; Erben, M. F. Journal of Molecular Structure 2024, 1304, 137686. DOI: 10.1016/j.molstruc.2024.137686
Exploring the potential anti-thyroid activity of acetyl-L-carnitine: lactoperoxidase inhibition profile, iodine complexation and scavenging power against H2O2. Experimental and theoretical studies Caro-Ramírez, J. Y.; Franca, C. A.; Lavecchia, M. J.; Naso, L. G.; Williams, P. A. M.; Ferrer, E. G. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2024, 313, 124098. DOI: 10.1016/j.saa.2024.124098
Alkaline phosphatase inhibition and antithyroid activity of an acetylacetone sulfonamide derived Schiff base. In vitro and in silico studies Gaddi, G. M.; Caro-Ramírez, J. Y.; Antonena, Y. B.; Franca, C. A.; Martínez Heredia, L.; Lavecchia, M. J.; Williams, P. A. M.; Ferrer, E. G. ChemistrySelect 2024, 9 (23), e202401342. DOI: 10.1002/slct.202401342
Synthesis and supramolecular behaviour study of a novel amphiphilic compound for idebenone encapsulation Costantino, M. L. B.; Lavecchia, M. J.; Fascio, M. L.; Lastra, M. L.; Contin, M. D.; D'Accorso, N. B. Journal of Molecular Structure 2024, 137936. DOI:
Drug interaction profiles classification: Sørensen-Dice coefficient based on MM/GBSA energies to explore focal adhesion kinase inhibitors Quispe, P. A.; Martínez Heredia, L.; León, I. E.; Lavecchia, M. J. ChemRxiv 2024, preprint. DOI: 10.26434/chemrxiv-2024-jzk7n
Chemoinformatic modelling of the antioxidant activity of phenolic compounds Idrovo-Encalada, A. M.; Rojas, A. M.; Fissore, E. N.; Tripaldi, P.; Pis Diez, R.; Rojas, C. Journal of the Science of Food and Agriculture 2023, 103 (10), 4867-4875. DOI: 10.1002/jsfa.12561
Novel fluoroquinolones with possible antibacterial activity in Gram-negative resistant pathogens: in silico drug discovery Coba-Males, M. A.; Lavecchia, M. J.; Alcívar-León, C. D.; Santamaría-Aguirre, J. Molecules 2023, 28 (19), 6929. DOI: 10.3390/molecules28196929
Molecular docking for the development of alternative therapies against leishmaniasis Guarimata, J. D.; Alcívar-León, C. D.; Lavecchia, M. J.; Poveda, A. Chemistry Proceedings 2023, 14 (1), 82. DOI: 10.3390/ecsoc-27-16050