F. Javier Luque
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View article: Evaluating the protonation state of the catalytic Cys25 in cruzain cysteine protease: A target for Chagas disease
Evaluating the protonation state of the catalytic Cys25 in cruzain cysteine protease: A target for Chagas disease Open
Cruzain (Cz), the major cysteine protease of Trypanosoma cruzi , the etiological agent of Chagas disease, employs Cys25 as its catalytic nucleophile, enabling peptide bond hydrolysis via nucleophilic attack on the carbonyl carbon of substr…
View article: <i>N</i>-[(Thiophen-3-yl)methyl]benzamides as Fusion Inhibitors of Influenza Virus Targeting H1 and H5 Hemagglutinins
<i>N</i>-[(Thiophen-3-yl)methyl]benzamides as Fusion Inhibitors of Influenza Virus Targeting H1 and H5 Hemagglutinins Open
Novel antiviral drugs are needed to prepare for infections from influenza A virus (IAV). Here, a series of N-[(thiophen-3-yl)methyl]benzamides, which target the hemagglutinin (HA)-mediated fusion process, is reported. The most active compo…
View article: Modeling the Anti-Adhesive Role of Punicalagin Against Listeria Monocytogenes from the Analysis of the Interaction Between Internalin A and E-Cadherin
Modeling the Anti-Adhesive Role of Punicalagin Against Listeria Monocytogenes from the Analysis of the Interaction Between Internalin A and E-Cadherin Open
Listeria monocytogenes poses health threats due to its resilience and potential to cause severe infections, especially in vulnerable populations. Plant extracts and/or phytocomplexes have demonstrated the capability of natural compounds in…
View article: <i>N</i>-[(Thiophen-3-yl)methyl]benzamides as Influenza Virus Fusion Inhibitors Acting on H1 and H5 Hemagglutinins
<i>N</i>-[(Thiophen-3-yl)methyl]benzamides as Influenza Virus Fusion Inhibitors Acting on H1 and H5 Hemagglutinins Open
Novel antiviral drugs are needed to prepare against infections from influenza A virus (IAV). Here a series of N -[(thiophen-3-yl)methylbenzamides which target the hemagglutinin (HA)-mediated fusion process is reported. The most active comp…
View article: Enantioselective Access to Decahydroquinolines Bearing a C<sub>4a</sub> or C<sub>8a</sub> Quaternary Stereocenter from a Common Intermediate Total Synthesis of (−)-Myrioxazine A
Enantioselective Access to Decahydroquinolines Bearing a C<sub>4a</sub> or C<sub>8a</sub> Quaternary Stereocenter from a Common Intermediate Total Synthesis of (−)-Myrioxazine A Open
(R)-Phenylglycinol-derived perhydrooxazoloquinoline 2 provides stereoselective access to angularly substituted enantiopure decahydroquinolines (DHQs). Reaction of 2 with appropriate Grignard reagents leads to cis-DHQs bearing a C8a aza-qua…
View article: A Multicomponent Reaction-Based Platform Opens New Avenues in Aryl Hydrocarbon Receptor Modulation
A Multicomponent Reaction-Based Platform Opens New Avenues in Aryl Hydrocarbon Receptor Modulation Open
A multidisciplinary platform is presented to address aryl hydrocarbon receptor (AhR) modulation. A rewired Yonemitsu multicomponent reaction with indole 2-carboxaldehydes and nucleophilic species was designed to access a family of 6-substi…
View article: The need to implement FAIR principles in biomolecular simulations
The need to implement FAIR principles in biomolecular simulations Open
International audience
View article: YAT2150: Overcoming limitations of traditional amyloid dyes in aggregation studies
YAT2150: Overcoming limitations of traditional amyloid dyes in aggregation studies Open
Amyloid fibrils, which are aggregates of misfolded proteins characterized by β-sheet-rich structures, are implicated in several neurodegenerative and systemic pathologies, including Alzheimer's and Parkinson's diseases and type II diabetes…
View article: Mining Druggable Sites in Influenza A Hemagglutinin: Binding of the Pinanamine-Based Inhibitor M090
Mining Druggable Sites in Influenza A Hemagglutinin: Binding of the Pinanamine-Based Inhibitor M090 Open
Assessing the binding mode of drug-like compounds is key in structure-based drug design. However, this may be challenged by factors such as the structural flexibility of the target protein. In this case, state-of-the-art computational meth…
View article: An entrepreneurial option to reduce the poverty index of the beneficiaries of the human development voucher in Guayaquil
An entrepreneurial option to reduce the poverty index of the beneficiaries of the human development voucher in Guayaquil Open
The main purpose of this study is to find and disseminate a business option that can benefit and help reduce poverty rates in Guayaquil, in this case we have considered the recipients of the Human Development Bonus (BDH) and who access the…
View article: The need to implement FAIR principles in biomolecular simulations
The need to implement FAIR principles in biomolecular simulations Open
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necessity of a collaborative effort to create, establish, and sus…
View article: Quantum mechanical-based strategies in drug discovery: Finding the pace to new challenges in drug design
Quantum mechanical-based strategies in drug discovery: Finding the pace to new challenges in drug design Open
The expansion of the chemical space to tangible libraries containing billions of synthesizable molecules opens exciting opportunities for drug discovery, but also challenges the power of computer-aided drug design to prioritize the best ca…
View article: On the relevance of query definition in the performance of 3D ligand-based virtual screening
On the relevance of query definition in the performance of 3D ligand-based virtual screening Open
Ligand-based virtual screening (LBVS) methods are widely used to explore the vast chemical space in the search of novel compounds resorting to a variety of properties encoded in 1D, 2D or 3D descriptors. The success of 3D-LBVS is affected …
View article: Influenza A virus hemagglutinin: from classical fusion inhibitors to proteolysis targeting chimera-based strategies in antiviral drug discovery
Influenza A virus hemagglutinin: from classical fusion inhibitors to proteolysis targeting chimera-based strategies in antiviral drug discovery Open
The influenza virus glycoprotein hemagglutinin (HA) participates in critical steps of the attachment of viral particles to the host cell membrane receptor and membrane fusion. Due to its crucial involvement in the initial phases of influen…
View article: Acetylcholinesterase: A Versatile Template to Coin Potent Modulators of Multiple Therapeutic Targets
Acetylcholinesterase: A Versatile Template to Coin Potent Modulators of Multiple Therapeutic Targets Open
ConspectusThe enzyme acetylcholinesterase (AChE) hydrolyzes the neurotransmitter acetylcholine (ACh) at cholinergic synapses of the peripheral and central nervous system. Thus, it is a prime therapeutic target for diseases that occur with …
View article: Binding of Cholesterol to the N-Terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerization-Related Binding Selectivity and Loop Mutations
Binding of Cholesterol to the N-Terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerization-Related Binding Selectivity and Loop Mutations Open
Cholesterol is a fat-like substance with a pivotal physiological relevance in humans, and its homeostasis is tightly regulated by various cellular processes, including the import in the small intestine and the reabsorption in the biliary d…
View article: Distinct Binding Modes Dictate the Epimerization-Related Selectivity in the Binding of Cholesterol to the N-terminal Domain of the NPC1L1 Transporter
Distinct Binding Modes Dictate the Epimerization-Related Selectivity in the Binding of Cholesterol to the N-terminal Domain of the NPC1L1 Transporter Open
Input files, topologies and trajectories of the work "Distinct Binding Modes Dictate the Epimerization-Related Selectivity in the Binding of Cholesterol to the N-terminal Domain of the NPC1L1 Transporter".
View article: Binding of Cholesterol to the N-terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerisation-Related Binding Selectivity and Loop Mutations
Binding of Cholesterol to the N-terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerisation-Related Binding Selectivity and Loop Mutations Open
Input files, topologies and trajectories of the work "Binding of Cholesterol to the N-terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerisation-Related Binding Selectivity and Loop Mutations".
View article: Binding of Cholesterol to the N-terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerisation-Related Binding Selectivity and Loop Mutations
Binding of Cholesterol to the N-terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerisation-Related Binding Selectivity and Loop Mutations Open
Input files, topologies and trajectories of the work "Binding of Cholesterol to the N-terminal Domain of the NPC1L1 Transporter: Analysis of the Epimerisation-Related Binding Selectivity and Loop Mutations".
View article: Structural and dynamic characterization of the hexa-coordinated globin from Spisula solidissima
Structural and dynamic characterization of the hexa-coordinated globin from Spisula solidissima Open
High energy consumption in the nervous system requires a continuous supply of O2. This role is assisted by proteins from the globin super-family in the nerve cells of invertebrates, where 'nerve hemoglobins' (nHbs) are mainly present at mM…
View article: Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits
Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits Open
The human soluble epoxide hydrolase (sEH) is a bifunctional enzyme that modulates the levels of regulatory epoxy lipids. The hydrolase activity is carried out by a catalytic triad located at the center of a wide L-shaped binding site, whic…
View article: Toluene/Water Partition Coefficient Database
Toluene/Water Partition Coefficient Database Open
In recent years the use of partition systems other than the widely used biphasic n-octanol/water has received increased attention to gain insight into the molecular features that dictate the lipophilicity of compounds. Thus, the difference…
View article: Toluene/Water Partition Coefficient Database
Toluene/Water Partition Coefficient Database Open
In recent years the use of partition systems other than the widely used biphasic n-octanol/water has received increased attention to gain insight into the molecular features that dictate the lipophilicity of compounds. Thus, the difference…
View article: Prediction of Toluene/Water Partition Coefficient in the SAMPL9 Blind Challenge: Assessment of Machine Learning and IEF-PCM/MST Continuum Solvation Models
Prediction of Toluene/Water Partition Coefficient in the SAMPL9 Blind Challenge: Assessment of Machine Learning and IEF-PCM/MST Continuum Solvation Models Open
In recent years the use of partition systems other than the widely used biphasic n-octanol/water has received increased attention to gain insight into the molecular features that dictate the lipophilicity of compounds. Thus, the difference…
View article: Identification of novel 1,2,3-triazole isatin derivatives as potent SARS-CoV-2 3CLpro inhibitors <i>via</i> click-chemistry-based rapid screening
Identification of novel 1,2,3-triazole isatin derivatives as potent SARS-CoV-2 3CLpro inhibitors <i>via</i> click-chemistry-based rapid screening Open
SARS-CoV-2 3-chymotrypsin-like protease (3CL pro ) is considered an attractive target for the development of anti-COVID-19 agents due to its vital function.
View article: Molecular Basis for Non-Covalent, Non-Competitive FAAH Inhibition
Molecular Basis for Non-Covalent, Non-Competitive FAAH Inhibition Open
Fatty acid amide hydrolase (FAAH) plays a key role in the control of cannabinoid signaling and it represents a promising therapeutic strategy for the treatment of a wide range of diseases, including neuropathic pain and chronic inflammatio…
View article: Three to Tango: Inhibitory Effect of Quercetin and Apigenin on Acetylcholinesterase, Amyloid-β Aggregation and Acetylcholinesterase-Amyloid Interaction
Three to Tango: Inhibitory Effect of Quercetin and Apigenin on Acetylcholinesterase, Amyloid-β Aggregation and Acetylcholinesterase-Amyloid Interaction Open
One of the pathological hallmarks of Alzheimer’s disease (AD) is the formation of amyloid-β plaques. Since acetylcholinesterase (AChE) promotes the formation of such plaques, the inhibition of this enzyme could slow down the progression of…
View article: Streamlined Access to Novel Activators and Degraders of the Aryl Hydrocarbon Receptor through a Rewired Multicomponent Reaction
Streamlined Access to Novel Activators and Degraders of the Aryl Hydrocarbon Receptor through a Rewired Multicomponent Reaction Open
A rewired Yonemitsu multicomponent reaction was designed to readily synthesize a family of 6-substituted indolocarbazoles. In this approach, indole 2-carboxaldehyde and nucleophilic species directly yield the final adducts through a domino…