Carolina Estarellas Martin
Lecturer Professor
Knowledge area: Química Física
Academic profile
Física i Fisicoquímica
Research interests
Study of activation/inhibition mechanism of AMPK responsible of cellullar energy homeostasis, related to metabolic disorders such as diabetes type 2, obesity or cardiovascular diseases. The main aim of this project follow two-fold strategy. Firstly, understand the direct activation mechanism of AMPK, as well as, the allosterism communication between the different subunits. Secondly, discern the molecular factors that determine the tissue-isoform specificity with the aim to design selective modulators
Study of radical reactivity mechanisms in enzymes of gut microbiota, specifically in the CutC-CutD complex, responsible for the cleavage of C-N bond of choline. This reaction is directly implicated in the choline metabolism, and the TMAO metabolite derived of this activity is involved in cardiovascular diseases
Projects
Método iterativo experimental y computacional para modular pétidos bioactivos de leptina para diseñar nuevas estrategias terapéuticascontra la enfermedad de Alzheimer
.
2023 - 2026
. Ref.PID2022-142623OA-I00
. Ministerio de Ciencia e Innovación
. PI: Cristina Pubill Ulldemolins; Carolina Estarellas Martin
Relevant publications
Adriaenssens, L.; Estarellas, C.; Jentzsch, A.V.; Belmonte, M.M.; Matile, S.; Ballester, P.
Quantification of nitrate-pi interactions and selective transport of nitrate using calix[4]pyrroles with two aromatic walls.
In
Journal of the American Chemical Society.
Volume 135.
2013
. https://doi.org/10.1021/ja4021793
Kishore, K. G.; Ghashghaei, O.; Estarellas, C.; Mestre, M. M.; Monturiol, C.; Kielland, N.; Kelly, J. M.; Fortes Francisco, A.; Jayawardhana, S.; Muñoz-Torrero, D.; Pérez, B.; Luque, F. J.; Gámez-Montaño, R.; Lavilla, R.
Insertion of isocyanides into N-Si bonds: Multicomponent reactions with azines leading to potent antiparasitic compounds.
In
Angewandte Chemie-International Edition.
Volume 55.
Number 31.
2016
. https://doi.org/10.1002/anie.201604109
Estarellas, C.; Scaffidi, S.; Saladino, G.; Spyrakis, F.; Franzoni, L.; Galdeano, C.; Bidon-Chanal, A.; Gervasio, F.L.; Luque, F.J.
Modulating Ligand Dissociation through Methyl Isomerism in Accessory Sites: Binding of Retinol to Cellular Carriers.
In
Journal of Physical Chemistry Letters.
Volume 10.
Number 23.
2019
. Institutional Repository
Evans, R.; Hovan, L.; Tribello, G.A.; Cossins, B.P.; Estarellas, C.; Gervasio, F.L.
Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies.
In
Journal of Chemical Theory and Computation.
Volume 16.
2020
Aledavood, E.; Forte, A.; Estarellas, C.; Luque, F. J.
Structural Basis of the Selective Activation of Enzyme Isoforms: Allosteric Response to Activators of ß1- and ß2-Containing AMPK Complexes.
In
Computational And Structural Biotechnology Journal.
Volume 19.
2021
. Institutional Repository
Noble J., C.; Evans, R.; Forth, J.; Estarellas, C.; Gervasio, F. L.; Battaglia, G.
Amphiphilic Histidine-Based Oligopeptides Exhibit pH-Reversible Fibril Formation.
In
ACS Macro Letters.
Volume 10.
2021
. https://doi.org/10.1021/acsmacrolett.1c00142
Sanz‑Gómez, M.; Aledavood, E.; Beroiz‑Salaverri, M.; Lagartera, L.; Vega‑Martín, E.; Gil‑Ortega, M.; Cumella, J.; Pérez, C.; Luque, F. J.; Estarellas, C.; Fernández‑Alfonso, M. S.; Castro, A.
Novel indolic AMPK modulators induce vasodilatation through activation of the AMPK-eNOS-NO pathway.
In
Scientific Reports.
Volume 12.
2022
. Institutional Repository
Borsatto, A.; Akkad, O.; Galdadas, I.; Ma, S.; Damfo, S.; Haider, S.; Kozielski, F.; Estarellas, C.; Gervasio, F. L.
Revealing druggable cryptic pockets in the Nsp-1 of SARS-CoV-2 and other β-coronaviruses by simulations and crystallography.
In
eLife.
2022
Ginex, T.; Vazquez, J.; Estarellas, C.; Luque, F. J.
Quantum mechanical-based strategies in drug discovery: Finding the pace to new challenges in drug design.
In
Current Opinion in Structural Biology.
Volume 87.
2024
. https://doi.org/10.1016/j.sbi.2024.102870
Eloy Lozano Baró. Federica Catti, Carolina Estarellas, Ouldouz Ghashghaei, Rodolfo Lavilla.
Drugs from Drugs: New Chemical Insights into a Mature Concept.
In
Drug Discovery Today.
2024
. https://doi.org/10.1016/j.drudis.2024.104212
