Sergio Rodríguez‐Arévalo

Water Networks as Hydrophobic Recognition Motifs in Proteins

Serena G. Piticchio, Miriam Martínez‐Cartró, Salvatore Scaffidi, Sergio Rodríguez‐Arévalo et autres

The hydrophobic effect is a central force in molecular recognition, typically attributed to the ordering of water molecules around apolar groups. Hydrophobic interaction sites on proteins are therefore readily predicted based on surface polarity. Yet, in the bromodomain-containing protein 4 (BRD4), a …

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Water Networks as Hydrophobic Recognition Motifs in Proteins

Serena G. Piticchio, Miriam Martínez‐Cartró, Salvatore Scaffidi, Sergio Rodríguez‐Arévalo et autres

Abstract The hydrophobic effect is a central force in molecular recognition, typically attributed to the ordering of water molecules around apolar groups. Hydrophobic interaction sites on proteins are therefore readily predicted based on surface polarity. Yet, in the bromodomain‐containing protein 4 (BRD4), …

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Preclinical Evaluation of an Imidazole-Linked Heterocycle for Alzheimer’s Disease

Andrea Bagán, Sergio Rodríguez‐Arévalo, Teresa Taboada, Christian Griñán‐Ferré et autres

Humanity is facing a vast prevalence of neurodegenerative diseases, with Alzheimer’s disease (AD) being the most dominant, without efficacious drugs, and with only a few therapeutic targets identified. In this scenario, we aim to find molecular entities that modulate imidazoline I2 receptors …

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Discovery of Novel BRD4 Ligand Scaffolds by Automated Navigation of the Fragment Chemical Space

Serena G. Piticchio, Miriam Martínez‐Cartró, Salvatore Scaffidi, Moira Rachman et autres

Fragment-based drug discovery (FBDD) is a very effective hit identification method. However, the evolution of fragment hits into suitable leads remains challenging and largely artisanal. Fragment evolution is often scaffold-centric, meaning that its outcome depends crucially on the chemical structure of the …

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CCDC 2063533: Experimental Crystal Structure Determination

Sergio Rodríguez‐Arévalo, Andrea Bagán, Christian Griñán‐Ferré, Foteini Vasilopoulou et autres

Benzofuranyl-2-imidazoles as imidazoline I2 receptor ligands for Alzheimer's disease

Sergio Rodríguez‐Arévalo, Andrea Bagán, Christian Griñán‐Ferré, Foteini Vasilopoulou et autres

Recent findings unveil the pharmacological modulation of imidazoline I2 receptors (I2-IR) as a novel strategy to face unmet medical neurodegenerative diseases. In this work, we report the chemical characterization, three-dimensional quantitative structure-activity relationship (3D-QSAR) and ADMET in silico of a family of …

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A bicyclic α‑iminophosphonate improves cognitive decline in 5xFAD murine model of neurodegeneration

Carmen Escolano, Sònia Abás, Sergio Rodríguez‐Arévalo, Andrea Bagán et autres

I 2 receptors (I 2 ‐IR) are widely distributed in the central nervous system. I 2 ‐IR ligands are associated with a neuroprotective effect but, as I 2 ‐IR structure remains unknown, the discovery of better and more selective ligands is necessary …

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Disease‐modifying treatment with I2 imidazoline receptor ligand LSL60101 in an Alzheimer's disease mouse model: a comparative study with donepezil

Foteini Vasilopoulou, Sergio Rodríguez‐Arévalo, Andrea Bagán, Carmen Escolano et autres

Background and Purpose The development of effective therapeutic strategies against Alzheimer's disease (AD) remains a challenge. I2 imidazoline receptor ligands have a neuroprotective role in AD. Moreover, co‐treatment of AChE inhibitors with neuroprotective agents have shown better effects on the prevention of …

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Synthesis, Characterization and HPLC Analysis of the (1S,2S,5R)-Diastereomer and the Enantiomer of the Clinical Candidate AR-15512

Sergio Rodríguez‐Arévalo, Eugènia Pujol, Sònia Abás, Carles Galdeano et autres

AR-15512 (formerly known as AVX-012 and WS-12) is a TRPM8 receptor agonist currently in phase 2b clinical trials for the treatment of dry eye. This bioactive compound with menthol-like cooling activity has three stereogenic centers, and its final structure and absolute configuration, …

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Disease-modifying treatment with I2 imidazoline receptor ligand LSL60101 in an Alzheimer’s disease mouse model : A Comparative study with donepezil

Fotini Vasilopoulou, Sergio Rodríguez‐Arévalo, Andrea Bagán, Carmen Escolano et autres

Background and Purpose: The development of effective therapeutic strategies against Alzheimer’s disease (AD) remains a challenge. I2 Imidazoline receptors (I2-IR) ligands have a neuroprotective role in AD. While co-treatment of acetylcholinesterase inhibitors with neuroprotective agents have shown better effects on the prevention …

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I2 imidazoline receptor modulation protects aged SAMP8 mice against cognitive decline by suppressing the calcineurin pathway

Foteini Vasilopoulou, Christian Griñán‐Ferré, Sergio Rodríguez‐Arévalo, Andrea Bagán et autres

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Correction to Bicyclic α‑Iminophosphonates as High Affinity Imidazoline I2 Receptor Ligands for Alzheimer’s Disease

Sònia Abás, Sergio Rodríguez‐Arévalo, Andrea Bagán, Christian Griñán‐Ferré et autres

Page 3630. The affiliation of the following authors needs to be corrected. Iria Brocos-Mosquera is affiliated with Department of Pharmacology, University of the Basque Country, UPV/ EHU, E-48940 Leioa, Bizkaia, Spain, and Centro de Investigacioìn Biomeìdica en Red de Salud Mental, CIBERSAM, …