Search Results - "Javier Luque, F."

Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches by Vázquez, Javier, López, Manel, Gibert, Enric, Herrero, Enric, Luque, F Javier

“…Virtual screening (VS) is an outstanding cornerstone in the drug discovery pipeline. A variety of computational approaches, which are generally classified as…”
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MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories by Schmidtke, Peter, Bidon-Chanal, Axel, Luque, F. Javier, Barril, Xavier

“…Motivation: A variety of pocket detection algorithms are now freely or commercially available to the scientific community for the analysis of static protein…”
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Frontiers in Molecular Dynamics Simulations of DNA by Pérez, Alberto, Luque, F. Javier, Orozco, Modesto

“…It has been known for decades that DNA is extremely flexible and polymorphic, but our knowledge of its accessible conformational space remains limited…”
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Shielded Hydrogen Bonds as Structural Determinants of Binding Kinetics: Application in Drug Design by Schmidtke, Peter, Luque, F. Javier, Murray, James B, Barril, Xavier

“…Time scale control of molecular interactions is an essential part of biochemical systems, but very little is known about the structural factors governing the…”
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Toward Improved Description of DNA Backbone: Revisiting Epsilon and Zeta Torsion Force Field Parameters by Zgarbová, Marie, Luque, F. Javier, Šponer, Jiří, Cheatham, Thomas E, Otyepka, Michal, Jurečka, Petr

“…We present a refinement of the backbone torsion parameters ε and ζ of the Cornell et al. AMBER force field for DNA simulations. The new parameters, denoted as…”
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Geometrical and Electronic Structure Variability of the Sugar−phosphate Backbone in Nucleic Acids by Svozil, Daniel, Šponer, Judit E, Marchan, Ivan, Pérez, Alberto, Cheatham, Thomas E, Forti, F, Luque, F. Javier, Orozco, Modesto, Šponer, Jiří

“…The anionic sugar−phosphate backbone of nucleic acids substantially contributes to their structural flexibility. To model nucleic acid structure and dynamics…”
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Frontiers in Computational Chemistry for Drug Discovery by Luque, F Javier

“…Computational methods pervade almost all aspects of drug discovery [...]…”
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Synthesis, Biological Evaluation, and Molecular Modeling of Donepezil and N-[(5-(Benzyloxy)-1-methyl-1H-indol-2-yl)methyl]-N-methylprop-2-yn-1-amine Hybrids as New Multipotent Cholinesterase/Monoamine Oxidase Inhibitors for the Treatment of Alzheimer’s Disease by Bolea, Irene, Juárez-Jiménez, Jordi, de los Rı́os, Cristóbal, Chioua, Mourad, Pouplana, Ramón, Luque, F. Javier, Unzeta, Mercedes, Marco-Contelles, José, Samadi, Abdelouahid

“…A new family of multitarget molecules able to interact with acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE), as well as with monoamino oxidase…”
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Dynamics of B-DNA on the Microsecond Time Scale by Pérez, Alberto, Luque, F. Javier, Orozco, Modesto

“…We present the first microsecond MD simulation of B-DNA. Trajectory shows good agreement with available data and clarifies the μs dynamics of DNA. The duplex…”
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Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model by Viayna, Antonio, Pinheiro, Silvana, Curutchet, Carles, Luque, F. Javier, Zamora, William J.

“…Within the scope of SAMPL7 challenge for predicting physical properties, the Integral Equation Formalism of the Miertus-Scrocco-Tomasi (IEFPCM/MST) continuum…”
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Computational Study of the Aza‐Michael Addition of the Flavonoid (+)‐Taxifolin in the Inhibition of β‐Amyloid Fibril Aggregation by Ginex, Tiziana, Trius, Marta, Luque, F. Javier

“…Inhibition of abnormal protein self‐aggregation is an attractive strategy against amyloidogenic diseases, but has found limited success due to the complexity…”
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Structure-Based Design and Discovery of Pyridyl-Bearing Fused Bicyclic HIV‑1 Inhibitors: Synthesis, Biological Characterization, and Molecular Modeling Studies by Huang, Boshi, Ginex, Tiziana, Luque, F. Javier, Jiang, Xiangyi, Gao, Ping, Zhang, Jian, Kang, Dongwei, Daelemans, Dirk, De Clercq, Erik, Pannecouque, Christophe, Zhan, Peng, Liu, Xinyong

“…Two series of new pyridyl-bearing fused bicyclic analogues designed to target the dual-tolerant regions of the non-nucleoside reverse transcriptase inhibitor…”
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Understanding the Mechanism of Direct Activation of AMP-Kinase: Toward a Fine Allosteric Tuning of the Kinase Activity by Aledavood, Elnaz, Moraes, Gleiciane, Lameira, Jeronimo, Castro, Ana, Luque, F. Javier, Estarellas, Carolina

“…Mammalian AMP-activated protein kinase (AMPK) is a Ser/Thr protein kinase with a key role as a sensor in cellular energy homeostasis. It has a major role in…”
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Synthesis and Multitarget Biological Profiling of a Novel Family of Rhein Derivatives As Disease-Modifying Anti-Alzheimer Agents by Viayna, Elisabet, Sola, Irene, Bartolini, Manuela, De Simone, Angela, Tapia-Rojas, Cheril, Serrano, Felipe G, Sabaté, Raimon, Juárez-Jiménez, Jordi, Pérez, Belén, Luque, F. Javier, Andrisano, Vincenza, Clos, M. Victòria, Inestrosa, Nibaldo C, Muñoz-Torrero, Diego

“…We have synthesized a family of rhein–huprine hybrids to hit several key targets for Alzheimer’s disease. Biological screening performed in vitro and in…”
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Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations by Zamora, William J., Pinheiro, Silvana, German, Kilian, Ràfols, Clara, Curutchet, Carles, Luque, F. Javier

“…The IEFPCM/MST continuum solvation model is used for the blind prediction of n -octanol/water partition of a set of 11 fragment-like small molecules within the…”
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Holistic approach to anti-knock agents: A high-throughput screening of aniline-like compounds by Viayna, Antonio, Ghashghaei, Ouldouz, Vílchez, David, Estarellas, Carolina, López, Manuel, Gómez-Catalán, Jesús, Lavilla, Rodolfo, Delgado, Jesús, Luque, F. Javier

“…•Assessment of antiknock compounds is needed in light of the new engine requirements.•A holistic approach is designed for high-throughput screening of…”
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Aniline-Based Inhibitors of Influenza H1N1 Virus Acting on Hemagglutinin-Mediated Fusion by Leiva, Rosana, Barniol-Xicota, Marta, Codony, Sandra, Ginex, Tiziana, Vanderlinden, Evelien, Montes, Marta, Caffrey, Michael, Luque, F. Javier, Naesens, Lieve, Vázquez, Santiago

“…Two series of easily accessible anilines were identified as inhibitors of influenza A virus subtype H1N1, and extensive chemical synthesis and analysis of the…”
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Prediction of pH-Dependent Hydrophobic Profiles of Small Molecules from Miertus–Scrocco–Tomasi Continuum Solvation Calculations by Zamora, William J, Curutchet, Carles, Campanera, Josep M, Luque, F. Javier

“…Hydrophobicity is a key physicochemical descriptor used to understand the biological profile of (bio)­organic compounds as well as a broad variety of…”
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Interplay between Ionization and Tautomerism in Bioactive β‑Enamino Ester-Containing Cyclic Compounds: Study of Annulated 1,2,3,6-Tetrahydroazocine Derivatives by Viayna, Antonio, Antermite, Salvatore G, de Candia, Modesto, Altomare, Cosimo D, Luque, F. Javier

“…Depending on the chemical scaffold, a bioactive species could reflect the interplay between ionization and tautomerism, which is often complicated by the…”
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Interaction of human hemoglobin and semi-hemoglobins with the Staphylococcus aureus hemophore IsdB: a kinetic and mechanistic insight by Gianquinto, Eleonora, Moscetti, Ilaria, De Bei, Omar, Campanini, Barbara, Marchetti, Marialaura, Luque, F. Javier, Cannistraro, Salvatore, Ronda, Luca, Bizzarri, Anna Rita, Spyrakis, Francesca, Bettati, Stefano

“…Among multidrug-resistant bacteria, methicillin-resistant Staphylococcus aureus is emerging as one of the most threatening pathogens. S. aureus exploits…”
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