Publicaciones

Spiranic compounds as novel AMPK paradoxical inhibitors: can we derive new mechanistic insights?

European Journal of Medicinal Chemistry, Elsevier

Volume 311, 2026, 118763

DOI 10.1016/j.ejmech.2026.118763

Sanz-Gómez, M.; Barmpidi, K.; Quesada-Sánchez, S.; Cumella, J.; Pérez, C.; García-Gimeno, M.A.; Sanz, P.; Doyagüez, E.G.; Infantes, L.; Luque, F.J.; Castro, A.; Lagartera, L.; Fernández-Alfonso, M.S.; Estarellas, C.

Book Chapter: Recent progress in free energy methods

Comprehensive Medicinal Chemistry (Fourth Edition)

Volume 2, 2026, Pages 19-49

DOI 10.1016/B978-0-443-29808-0.00028-5

Barmpidi, K.; Evans, R.; Luque, F.J.; Estarellas, C.

Enantioselective Access to Decahydroquinolines Bearing a C4a or C8a Quaternary Stereocenter from a Common Intermediate Total Synthesis of (−)-Myrioxazine A

The Journal of Organic Chemistry

Volume 90, Issue 90, 2025, Pages 5642–5650

DOI 10.1021/acs.joc.5c00321

Calbó A.; Picciche, M.; Rubert, L.; Comas-Iwasita, E.; Griera, R.; Estarellas, C.; Luque, F.L.; Bosch, J.; Amat, M.

Structural and dynamic characterization of the hexa-coordinated globin from Spisula solidissima

Journal of Inorganic Biochemistry

Volume 246, 2023, 112289

DOI 10.1016/j.jinorgbio.2023.112289

Pesce, A.; Barmpidi, K.; Dewilde, S.; Estarellas, C.; Moens, L.; Bolognesi, M.; Luque, F.J.; Nardini, M.

Revealing druggable cryptic pockets in the Nsp1 of SARS-CoV-2 and other β-coronaviruses by simulations and crystallography

eLife

Volume 11, 2022, e81167

DOI 10.7554/eLife.81167

Borsatto, A.; Akkad, O.; Galdadas, I.; Ma, S.; Damfo, S.; Haider, S.; Kozielski, F.; Estarellas, C.; Gervasio, F.L.

Novel indolic AMPK modulators induce vasodilatation through activation of the AMPK-eNOS-NO pathway

Scientific reports

Volume 12, 2022, 4225

DOI 10.1038/s41598-022-07077-8

From Acid Activation Mechanisms of Proton Conduction to Design of Inhibitors of the M2 Proton Channel of Influenza A Virus

Frontiers in Molecular Biosciences

Volume 8, 2022, 796229

DOI 10.3389/fmolb.2021.796229

Aledavood, E.; Selmi, B.; Estarellas, C.; Masetti, M.; Luque, F.J.

Elucidating the Activation Mechanism of AMPK by Direct Pan-Activator PF-739

Frontiers in Molecular Biosciences

Volume 8, 2021, 760026

DOI 10.3389/fmolb.2021.760026

Aledavood, E.; Gheeraert, A.; Forte, A.; Vuillon, L.; Rivalta, I.; Luque, F.J.; Estarellas, C.

Holistic approach to anti-knock agents: A high-throughput screening of aniline-like compounds

Fuel

Volume 305, 2021, 121518

DOI 10.1016/j.fuel.2021.121518

Viayna, A.; Ghashghaei, O.; Vilchez, D.; Estarellas, C.; Lopez, M.; Gomez-Catalan, J.; Lavilla, R.; Delgado, J.; Luque, F.J.

Amphiphilic Histidine-Based Oligopeptides Exhibit pH-Reversible Fibril Formation

ACS Macro Letters

Volume 10, 2021, 984-989

DOI 10.1021/acsmacrolett.1c00142

Jesus, C. N.; Evans, R.; Forth, J.; Estarellas, C.; Gervasio, F. L.; Battaglia, G

Concurrent mutations in RNA-dependent RNA polymerase and spike protein emerged as the epidemiologically most successful SARS-CoV-2 variant

Scientific reports

Volume 11, 2021, 13705

DOI 10.1038/s41598-021-91662-w

Ilmjaerv, S.; Abdul, F.; Acosta-Gutierrez, S.; Estarellas, C.; Galdadas, I.; Casimir, M.; Alessandrini, M.; Gervasio, F. L.; Krause, K.-H.

Structural basis of the selective activation of enzyme isoforms: Allosteric response to activators of β1- and β2-containing AMPK complexes

Computational and Structural Biotechnology Journal

Volume 19, 2021, 3394-3406

DOI 10.1016/j.csbj.2021.05.056

Aledavood, E.; Forte, A.; Estarellas, C.; Luque, F. J.

Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies

Journal of Chemical Theory and Computation

Volume 16, 2020, 4641-4654

DOI 10.1021/acs.jctc.0c00075

Evans, R.; Hovan, L.; Tribello, G. A.; Cossins, B. P.; Estarellas, C.; Gervasio, F. L.

Modulating Ligand Dissociation through Methyl Isomerism in Accessory Sites: Binding of Retinol to Cellular Carriers

The Journal of Physical Chemistry Letters

Volume 10, 2019, 7333-7339

DOI 10.1021/acs.jpclett.9b02861

Estarellas, C.; Scaffidi, S.; Saladino, G.; Spyrakis, F.; Franzoni, L.; Galdeano, C.; Bidon-Chanal, A.; Gervasio, F.L.; Luque, F.J.

Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity

Journal of Chemical Information and Modeling

Volume 59, 2021, 2859-2870

DOI 10.1021/acs.jcim.8b00890

Aledavood, E.; Moraes, G.; Lameira, J.; Castro, A.; Luque, F.J.; Estarellas, C.

Para más info,
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Dr Estarellas:

WoS Researcher ID
U-6205-2017

SCOPUS Author ID
23670229200

ORCID
0000-0002-0944-9053

Publicaciones

Spiranic compounds as novel AMPK paradoxical inhibitors: can we derive new mechanistic insights?

Book Chapter: Recent progress in free energy methods

Enantioselective Access to Decahydroquinolines Bearing a C4a or C8a Quaternary Stereocenter from a Common Intermediate Total Synthesis of (−)-Myrioxazine A

Structural and dynamic characterization of the hexa-coordinated globin from Spisula solidissima

Revealing druggable cryptic pockets in the Nsp1 of SARS-CoV-2 and other β-coronaviruses by simulations and crystallography

Novel indolic AMPK modulators induce vasodilatation through activation of the AMPK-eNOS-NO pathway

From Acid Activation Mechanisms of Proton Conduction to Design of Inhibitors of the M2 Proton Channel of Influenza A Virus

Elucidating the Activation Mechanism of AMPK by Direct Pan-Activator PF-739

Holistic approach to anti-knock agents: A high-throughput screening of aniline-like compounds

Amphiphilic Histidine-Based Oligopeptides Exhibit pH-Reversible Fibril Formation

Concurrent mutations in RNA-dependent RNA polymerase and spike protein emerged as the epidemiologically most successful SARS-CoV-2 variant

Structural basis of the selective activation of enzyme isoforms: Allosteric response to activators of β1- and β2-containing AMPK complexes

Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies

Modulating Ligand Dissociation through Methyl Isomerism in Accessory Sites: Binding of Retinol to Cellular Carriers

Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity

Para más info,
visita los perfiles de
Dr Estarellas:

Dónde encontrarnos

Más info

Team member area

Publicaciones

Spiranic compounds as novel AMPK paradoxical inhibitors: can we derive new mechanistic insights?

Book Chapter: Recent progress in free energy methods

Enantioselective Access to Decahydroquinolines Bearing a C4a or C8a Quaternary Stereocenter from a Common Intermediate Total Synthesis of (−)-Myrioxazine A

Structural and dynamic characterization of the hexa-coordinated globin from Spisula solidissima

Revealing druggable cryptic pockets in the Nsp1 of SARS-CoV-2 and other β-coronaviruses by simulations and crystallography

Novel indolic AMPK modulators induce vasodilatation through activation of the AMPK-eNOS-NO pathway

From Acid Activation Mechanisms of Proton Conduction to Design of Inhibitors of the M2 Proton Channel of Influenza A Virus

Elucidating the Activation Mechanism of AMPK by Direct Pan-Activator PF-739

Holistic approach to anti-knock agents: A high-throughput screening of aniline-like compounds

Amphiphilic Histidine-Based Oligopeptides Exhibit pH-Reversible Fibril Formation

Concurrent mutations in RNA-dependent RNA polymerase and spike protein emerged as the epidemiologically most successful SARS-CoV-2 variant

Structural basis of the selective activation of enzyme isoforms: Allosteric response to activators of β1- and β2-containing AMPK complexes

Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies

Modulating Ligand Dissociation through Methyl Isomerism in Accessory Sites: Binding of Retinol to Cellular Carriers

Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity

Para más info, visita los perfiles de Dr Estarellas:

Dónde encontrarnos

Más info

Team member area

Para más info,
visita los perfiles de
Dr Estarellas: