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F. Javier Luque   Professor  Senior Scientist or Principal Investigator 
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F. Javier Luque published an article in January 2019.
Research Keywords & Expertise See all
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0 Central Nervous System
0 Molecular Dynamics
0 Structural
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Top co-authors See all
Fernando Albericio

614 shared publications

Department of Organic Chemistry, University of Barcelona, C/ Martí i Franquès, 1-11, 08028 Barcelona, Spain

Modesto Orozco

381 shared publications

Institute for Research in Biomedicine (IRB Barcelona), The Barcelona Institute of Science and Technology (BIST), Joint IRB-BSC Program in Computational Biology

Elies Molins

322 shared publications

Institut de Ciència de Materials de Barcelona (ICMAB-CSIC); Campus UAB; 08193 Bellaterra Spain

Kelly Chibale

232 shared publications

Department of Chemistry, University of Cape Town, Rondebosch 7701, South Africa

Joan Bosch

227 shared publications

Laboratory of Organic Chemistry, Faculty of Pharmacy and Food Sciences, and Institute of Biomedicine (IBUB), University of Barcelona, 080028 Barcelona, Spain

Publication Record
Distribution of Articles published per year 
(1995 - 2019)
Total number of journals
published in
Publications See all
Article 0 Reads 0 Citations Identification of Dihydrofuro[3,4-d]pyrimidine Derivatives as Novel HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitor... Dongwei Kang, Heng Zhang, Zhao Wang, Tong Zhao, Tiziana Gine... Published: 18 January 2019
Journal of Medicinal Chemistry, doi: 10.1021/acs.jmedchem.8b01656
DOI See at publisher website
EDITORIAL 0 Reads 0 Citations Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes–4 Arduino A Mangoni, Catherine Guillou, Jean Jacques Vanden Ey... Published: 31 December 2018
Molecules, doi: 10.3390/molecules24010130
DOI See at publisher website ABS Show/hide abstract
Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes is a series of Editorials, which is published on a biannual basis by the Editorial Board of the Medicinal Chemistry section of the journal Molecules.
Article 0 Reads 0 Citations Thermal Stability of Globins: Implications of Flexibility and Heme Coordination Studied by Molecular Dynamics Simulation... Laia Julió Plana, Alejandro D. Nadra, Dario A. Estrin, F. Ja... Published: 21 December 2018
Journal of Chemical Information and Modeling, doi: 10.1021/acs.jcim.8b00840
DOI See at publisher website
Article 1 Read 0 Citations Frontiers in Computational Chemistry for Drug Discovery F. Javier Luque Published: 03 November 2018
Molecules, doi: 10.3390/molecules23112872
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Computational methods pervade almost all aspects of drug discovery
Article 0 Reads 0 Citations Electrostatic Tuning of the Ligand Binding Mechanism by Glu27 in Nitrophorin 7 Stefania Abbruzzetti, Alessandro Allegri, Axel Bidon-Chanal,... Published: 18 July 2018
Scientific Reports, doi: 10.1038/s41598-018-29182-3
DOI See at publisher website PubMed View at PubMed ABS Show/hide abstract
Nitrophorins (NP) 1–7 are NO-carrying heme proteins found in the saliva of the blood-sucking insect Rhodnius prolixus. The isoform NP7 displays peculiar properties, such as an abnormally high isoelectric point, the ability to bind negatively charged membranes, and a strong pH sensitivity of NO affinity. A unique trait of NP7 is the presence of Glu in position 27, which is occupied by Val in other NPs. Glu27 appears to be important for tuning the heme properties, but its influence on the pH-dependent NO release mechanism, which is assisted by a conformational change in the AB loop, remains unexplored. Here, in order to gain insight into the functional role of Glu27, we examine the effect of Glu27 → Val and Glu27 → Gln mutations on the ligand binding kinetics using CO as a model. The results reveal that annihilation of the negative charge of Glu27 upon mutation reduces the pH sensitivity of the ligand binding rate, a process that in turn depends on the ionization of Asp32. We propose that Glu27 exerts a through-space electrostatic action on Asp32, which shifts the pKa of the latter amino acid towards more acidic values thus reducing the pH sensitivity of the transition between open and closed states.
Article 0 Reads 0 Citations Computational Study of the Aza-Michael Addition of the Flavonoid (+)-Taxifolin in the Inhibition of β-Amyloid Fibril Agg... Tiziana Ginex, Marta Trius, F. Javier Luque Published: 02 March 2018
Chemistry - A European Journal, doi: 10.1002/chem.201706072
DOI See at publisher website
Conference papers
CONFERENCE-ARTICLE 28 Reads 0 Citations Field-based virtual screening: New trends to increase the chemical diversity of your leads Alessandro Deplano, Javier Vázquez, Albert Herrero, Enric Gi... Published: 31 October 2018
doi: 10.3390/ecmc-4-05589
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Computational chemistry methods can significantly reduce experimental costs in early stages of a drug development project by filtering out unsuitable candidates and discovering new chemical matter. Molecular alignment is a key pre-requisite for 3D similarity evaluation between compounds and pharmacophore elucidation. Relying on the hypothesis that the variation in maximal achievable binding affinity for an optimized drug-like molecule is largely due to desolvation, we explore herein a novel small molecule 3D alignment strategy that exploits the partitioning of molecular hydrophobicity into atomic contributions in conjunction with information about the distribution of hydrogen-bond donor/acceptor groups in each compound. A brief description of the method, as implemented in the software package PharmScreen, is presented. The computational procedure is calibrated by using a dataset of 402 molecules pertaining to 14 distinct targets taken from the literature and validated against the CCDC AstraZeneca test set of 121 experimentally derived molecular overlays. The results confirm the suitability of MST based-hydrophobic parameters for generating molecular overlays with correct predictions obtained for 100%, 93%, and 55% of the molecules classified into easy, moderate and hard sets, respectively. The potential of this tool in a drug discovery campaign is then evaluated in a retrospective study with the aim to evaluate the correlations between activities and similarity score of a series of sigma-1 receptor ligands. The results confirm the suitability of the tool for Drug Discovery purposes finding the 67% of the most active ligands (≤10 nM) in Q1 of the ranking and the most active compound in position five.

Conferences user registered
15.05 - 17.05 2019, Physical conference 2nd Molecules Medicinal Chemistry Symposium Chaired by Diego Muñoz-Torrero , F Javier Luque