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Pharmacoinformatics & Systems Pharmacology
We are a multidisciplinary group focused on the study of biomolecular systems by using theoretical and experimental approaches. We aim to use computational polypharmacology with wet lab analyses to strengthen the drug design and development processes. Our work involves collaboration with medicinal chemists, biochemists, and biologists, and we are part of the Pharmacology Department - Faculty of Biological Sciences at University of Concepción.
Our laboratory spearheads innovative research across three key areas:
Together, these research avenues underscore our commitment to transcending traditional drug discovery paradigms, employing a synergistic blend of computational and experimental methodologies to pursue new avenues in the treatment of complex diseases.
Journal of Enzyme Inhibition and Medicinal Chemistry. 39 (2024) 1, 2301767. DOI: 10.1080/14756366.2024.2301767
Cell division cycle 7 kinase (CDC7) has been found overexpressed in many cancer cell lines being also one of the kinases involved in the nuclear protein TDP-43 phosphorylation in vivo. Thus, inhibitors of CDC7 are emerging drug candidates for the treatment of oncological and neurodegenerative unmet diseases. All the known CDC7 inhibitors are ATP-competitives, lacking of selectivity enough for success in clinical trials. As allosteric sites are less conserved among kinase proteins, discovery of allosteric modulators of CDC7 is a great challenge and opportunity in this field. Using different computational approaches, we have here identified new druggable cavities on the human CDC7 structure and subsequently selective CDC7 inhibitors with allosteric modulation mainly targeting the pockets where the interaction between this kinase and its activator DBF4 takes place.
| Grant | Funded by | Role | Date |
|---|---|---|---|
| Open Chemoinformatics. | Chile - Universidad de Concepción No. 2023014 | Principal Investigator | 2023 – 2024 |
| Uso de un Escape Room como recurso docente en las asignaturas de Faramcología. | Chile - Universidad de Concepción No. 2023015 | Co-investigator | 2023 – 2024 |
| Ori-tanpakushitsu: creación de modelos tridimensionales para la comprensión de las fuerzas intermoleculares involucradas en la acción farmacológica. | Chile - Universidad de Concepción No. 2023023 | Co-investigator | 2023 – 2024 |
| Ligand and structure-based polypharmacology of K+ channels from the nociceptive primary sensory neurons: an alternative in pain treatment. | Chile - Fondecyt Regular No. 1230446 | Co-investigator | 2023 – 2027 |
| Development of an infectious process-activated protide with therapeutic potential for control of fish farming diseases. | Chile - Fondecyt Regular No. 1231088 | Co-investigator | 2023 – 2027 |
| Interdisciplinary generation of highly specific peptidic blockers of TASK-3 channel with antitumoral effect and targeting moiety for nanotherapeutics. | Chile - Fondecyt Regular No. 1230996 | Co-investigator | 2023 – 2027 |
| Multidisplinary Center for Biotechnology and Molecular Biology for Climate Change Adaptation in Forest Resources (CeBioCliF). | Chile - ANID No. ATE220043 | Principal Investigator | 2022 – 2025 |
| Towards systems pharmacology to design multi-target directed ligands as therapeutic alternatives for Alzheimer’s disease. | Chile - Fondecyt Regular No. 1220656 | Principal Investigator | 2022 – 2025 |
| Let's talk pharmacology!!! | Chile - Universidad de Concepción No. UCO1966 | Principal Investigator | 2022 |
| Identificación de moduladores del canal iónico TMC1 como alternativa terapéutica para el tratamiento de la sordera. | Chile - ANID No. FOVI210027 | Principal Investigator | 2022 - 2023 |
| Development of novel therapeutic alternatives for alcohol-use disorders: a multidisciplinary approach. | Chile - ANID No. ACT210012 | Deputy Director | 2022 - 2025 |
| Coupling artificial intelligence and neurosciences to potentiate pharmacological actions of tibolone over neuroglobin signaling in traumatic brain injury. | Ireland - Science Foundation Ireland | Associate Investigator | 2021 - 2024 |
| Reposicionamiento de medicamentos para tratamiento de la pandemia por coronavirus (COVID-19). | Chile - ANID No. COVID0199 | Principal Investigator | 2021 - 2022 |
| Actualización de los servicios de ANSEP (Astrocyte-neuron simulation environment platform) bajo el estudio integrativo de enfermedades neurodegenerativas. | Colombia - Pontificia Universidad Javeriana | Associate Investigator | 2021 - 2022 |
| Target- and ligand-based drugs to control SARS-CoV-2 pandemic (CoV2Drugs). | Spain - CSIC-COV19-015 | Associate Investigator | 2020 - 2021 |
| Multi-Target Drug Design Against Neurodegenerative Diseases. | Chile - Conicyt No. REDES190074 | Principal Investigator | 2020 - 2021 |
| INSECTR – International Network to Study Secondary Metabolite Transport In Plants. | Chile - Conicyt No. REDES1900254 | Associate Investigator | 2020 - 2021 |
| Identificación de reacciones controladoras de lipotoxicidad inducida por ácido palmítico en un modelo computacional multiómico astrocitario. | Colombia - Colciencias No. 67270 | Associate Investigator | 2020 - 2022 |
| Scholarship Programme for Young Professors and Researchers from Latin American Universities. | Spain - Coimbra group | Principal Investigator | 2019 |
| Structural insights into the substrate specificity and transport mechanisms in the Nitrate/Peptide Transporter (NPF) Family. | Chile - Fondecyt Iniciación No. 11180604 | Principal Investigator | 2018 – 2021 |
| Análisis metabolómico de los efectos neuroprotectores de la tibolona en un modelo astrocitico humano de lipotoxicidad con ácido palmítico. | Colombia - Colciencias | International Advisor | 2017 - 2020 |