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On the Potential Role of Phytate Against Neurodegeneration: It Protects Against Fe3+-Catalyzed Degradation of Dopamine and Ascorbate, and Against Fe3+-Induced Protein Aggregation

2025-01-29 | Preprint
DOI: 10.20944/preprints202501.2190.v1
Contributors: Samantha Rebeca Godoy; Pilar Sanchis; Juan Frau; Bartolomé Vilanova; Miquel Adrover
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Investigating the Chemical Reactivity of Kahalalides: A Promising Source of Therapeutic Peptides from Marine Natural Products Using Conceptual Density Functional Theory

ChemistrySelect
2023-11-13 | Journal article
DOI: 10.1002/slct.202303207
Contributors: Norma Flores‐Holguín; Juan Frau; Daniel Glossman‐Mitnik
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Tyrosine Nitroxidation Does Not Affect the Ability of α-Synuclein to Bind Anionic Micelles, but It Diminishes Its Ability to Bind and Assemble Synaptic-like Vesicles

Antioxidants
2023-06-20 | Journal article
DOI: 10.3390/antiox12061310
Contributors: Ana Belén Uceda; Juan Frau; Bartolomé Vilanova; Miquel Adrover
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Exploration of Anti-HIV Phytocompounds against SARS-CoV-2 Main Protease: Structure-Based Screening, Molecular Simulation, ADME Analysis and Conceptual DFT Studies

Molecules
2022-11 | Journal article | Author
DOI: 10.3390/molecules27238288
Contributors: Murali Mahadevamurthy; Hittanahallikoppal Gajendramurthy Gowtham; Natarajamurthy Shilpa; Hemanth Kumar NK; Ana E. Ledesma; Anisha Jain; Ali A. Shati; Mohammad Alfaifi; Serag Eldin I. Elbehairi; Raghu Ram Achar et al.
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Multidisciplinary Digital Publishing Institute

In Vitro Anticancer Screening, Molecular Docking and Antimicrobial Studies of Triazole-Based Nickel(II) Metal Complexes

Molecules
2022-10 | Journal article | Author
DOI: 10.3390/molecules27196548
Contributors: Sachin A. Deodware; Dr Umesh Barache; Pratibha C. Dhale; Kundalkesha D. Gaikwad; Chandan S; Panchsheela A. Ubale; Ali A. Shati; Mohammad Alfaifi; Serag Eldin I. Elbehairi; Raghu Ram Achar et al.
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Multidisciplinary Digital Publishing Institute

Formation Mechanism of Inter-Crosslink in DNA by Nitrogen Oxides Pollutants through A Diazonium Intermediate

International Journal of Molecular Sciences
2022-09-13 | Journal article
DOI: 10.3390/ijms231810621
Contributors: Noemi Hernandez-Haro; Christian Solis-Calero; Rodrigo Casasnovas; Christophe Morell; Andre Grand; Juan Frau; Joaquín Ortega-Castro
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Virtual Prospection of Marine Cyclopeptides as Therapeutics by Means of Conceptual DFT and Computational ADMET

Pharmaceuticals
2022-04-22 | Journal article
DOI: 10.3390/ph15050509
Contributors: Norma Flores-Holguín; Juan Frau; Daniel Glossman-Mitnik
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<em>N</em>-((1<em>H</em>-Pyrrol-2-yl)methylene)-6-methoxypyridin-3-amine and Its Co(II) and Cu(II) Complexes as Antimicrobial Agents: Chemical Preparation, In Vitro Antimicrobial Evaluation, In Silico Analysis and Computational and Theoretical Chemistry Investigations

Molecules
2022-02 | Journal article | Author
DOI: 10.3390/molecules27041436
Contributors: Vinusha H. Mariwamy; SHIVA PRASAD KOLLUR; Bindya Shivananda; Muneera Begum; Chandan S; Chandan Dharmashekara; Sushma P; Anisha S. Jain; Shashanka Prasad; Asad Syed et al.
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Multidisciplinary Digital Publishing Institute

Conceptual DFT-Based Computational Peptidology, Pharmacokinetics Study and ADMET Report of the Veraguamides A–G Family of Marine Natural Drugs

Marine Drugs
2022-01-24 | Journal article
DOI: 10.3390/md20020097
Contributors: Norma Flores-Holguín; Joaquín Ortega-Castro; Juan Frau; Daniel Glossman-Mitnik
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Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT‐Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides

ChemistryOpen
2021-11 | Journal article
DOI: 10.1002/open.202100178
Contributors: Norma Flores‐Holguín; Juan Frau; Daniel Glossman‐Mitnik
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Virtual Screening for Potential Phytobioactives as Therapeutic Leads to Inhibit NQO1 for Selective Anticancer Therapy

Molecules
2021-11 | Journal article | Author
DOI: 10.3390/molecules26226863
Contributors: Bhargav Shreevatsa; Chandan Dharmashekara; Vikas Halasumane Swamy; Meghana V. Gowda; Raghu Ram Achar; Dr. Vivek Hamse Kameshwar; Rajesh Thimmulappa; Asad Syed; Dr. Abdallah Elgorban; Salim S. Al-Rejaie et al.
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Multidisciplinary Digital Publishing Institute

A CDFT-Based Computational Peptidology (CDFT-CP) Study of the Chemical Reactivity and Bioactivity of the Marine-Derived Alternaramide Cyclopentadepsipeptide

Journal of Chemistry
2021-09-03 | Journal article
DOI: 10.1155/2021/2989611
Contributors: Norma Flores-Holguín; Juan Frau; Daniel Glossman-Mitnik; Wagdy Eldehna
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STUDENTS PROBLEM DESIGN AS A TOOL FOR AUTONOMOUS LEARNING AND FOR STIMULATING CREATIVITY

2021-07 | Conference paper
DOI: 10.21125/edulearn.2021.1647
Contributors: Rodrigo Casasnovas; Carlos Palomino; Miquel Adrover; Juan Frau
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Frataxins Emerge as New Players of the Intracellular Antioxidant Machinery

Antioxidants
2021-02-20 | Journal article
DOI: 10.3390/antiox10020315
Contributors: Ana Belén Uceda; Josefa Donoso; Juan Frau; Bartolomé Vilanova; Miquel Adrover
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Unravelling the effect of N(ε)-(carboxyethyl)lysine on the conformation, dynamics and aggregation propensity of α-synuclein

Chemical Science
2020 | Journal article
DOI: 10.1039/D0SC00906G
Contributors: Laura Mariño; Rafael Ramis; Rodrigo Casasnovas; Joaquín Ortega-Castro; Bartolomé Vilanova; Juan Frau; Miquel Adrover
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Virtual Screening of Marine Natural Compounds by Means of Chemoinformatics and CDFT-Based Computational Peptidology

Marine Drugs
2020-09-20 | Journal article
DOI: 10.3390/md18090478
Contributors: Norma Flores-Holguín; Juan Frau; Daniel Glossman-Mitnik
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Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H

Molecules
2020-09-11 | Journal article
DOI: 10.3390/molecules25184158
Contributors: Norma Flores-Holguín; Juan Frau; Daniel Glossman-Mitnik
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A fast and simple evaluation of the chemical reactivity properties of the Pristinamycin family of antimicrobial peptides

Chemical Physics Letters
2020-01 | Journal article
DOI: 10.1016/j.cplett.2019.137021
Contributors: Norma Flores-Holguín; Juan Frau; Daniel Glossman-Mitnik
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Cost-Effectiveness Analysis of Chlorine-Based and Alternative Disinfection Systems for Pool Waters

Journal of Environmental Engineering
2020-01 | Journal article
DOI: 10.1061/(ASCE)EE.1943-7870.0001610
Contributors: María Rosende; Manuel Miró; Antonio Salinas; Antoni Palerm; Elena Laso; Juan Frau; Joan Puig; Joan Miquel Matas; Antonio Doménech-Sánchez
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How Does Pyridoxamine Inhibit the Formation of Advanced Glycation End Products? The Role of Its Primary Antioxidant Activity

Antioxidants
2019-09-01 | Journal article
DOI: 10.3390/antiox8090344
Contributors: Rafael Ramis; Joaquín Ortega-Castro; Carmen Caballero; Rodrigo Casasnovas; Antonia Cerrillo; Bartolomé Vilanova; Miquel Adrover; Juan Frau
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A density functional theory study of the free‐radical scavenging activity of aminoguanidine. Comparison with its reactive carbonyl compound and metal scavenging activities

International Journal of Quantum Chemistry
2019-07-05 | Journal article
DOI: 10.1002/qua.25911
Contributors: Rafael Ramis; Rodrigo Casasnovas; Laura Mariño; Juan Frau; Miquel Adrover; Bartolomé Vilanova; Nelaine Mora‐Diez; Joaquin Ortega‐Castro
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Does glycation really distort the peptide α-helicity?

International Journal of Biological Macromolecules
2019-05 | Journal article
DOI: 10.1016/j.ijbiomac.2019.01.213
Contributors: Laura Mariño; Rodrigo Casasnovas; Rafael Ramis; Bartolomé Vilanova; Joaquín Ortega-Castro; Juan Frau; Miquel Adrover
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Theoretical study of the deposition and adsorption of bisphosphonates on the 001 hydroxyapatite surface: Implications in the pathological crystallization inhibition and the bone antiresorptive action

Applied Surface Science
2017 | Journal article
DOI: 10.1016/j.apsusc.2016.09.029
EID:

2-s2.0-84988432101
Contributors: Fernández, D.; Ortega-Castro, J.; Frau, J.
Source: Self-asserted source
Juan Frau via Scopus - Elsevier

Chemical Reactivity Theory Study of Advanced Glycation Endproduct Inhibitors

Molecules
2017-02 | Journal article
DOI: 10.3390/molecules22020226
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Multidisciplinary Digital Publishing Institute
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Isodesmic reaction for accurate theoretical p: K <inf>a</inf> calculations of amino acids and peptides

Physical Chemistry Chemical Physics
2016 | Journal article
DOI: 10.1039/c5cp07053h
EID:

2-s2.0-84966373129
Contributors: Sastre, S.; Casasnovas, R.; Muñoz, F.; Frau, J.
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Juan Frau via Scopus - Elsevier

A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol

Molecules
2016-12 | Journal article
DOI: 10.3390/molecules21121650
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Multidisciplinary Digital Publishing Institute
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A DFT study of the carboxymethyl-phosphatidylethanolamine formation from glyoxal and phosphatidylethanolamine surface. Comparison with the formation of N(ε)-(carboxymethyl)lysine from glyoxal and l-lysine

Physical Chemistry Chemical Physics
2015 | Journal article
DOI: 10.1039/c4cp05360e
EID:

2-s2.0-84924872346
Contributors: Solís-Calero, C.; Ortega-Castro, J.; Hernández-Laguna, A.; Frau, J.; Muñoz, F.
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Juan Frau via Scopus - Elsevier

Mechanistic insights into protonation state as a critical factor in hFPPS enzyme inhibition

Journal of Computer-Aided Molecular Design
2015 | Journal article
DOI: 10.1007/s10822-015-9853-4
EID:

2-s2.0-84943450091
Contributors: Fernández, D.; Ortega-Castro, J.; Mariño, L.; Perelló, J.; Frau, J.
Source: Self-asserted source
Juan Frau via Scopus - Elsevier

Nonenzymatic reactions above phospholipid surfaces of biological membranes: Reactivity of phospholipids and their oxidation derivatives

Oxidative Medicine and Cellular Longevity
2015 | Journal article
DOI: 10.1155/2015/319505
EID:

2-s2.0-84929377972
Contributors: Solís-Calero, C.; Ortega-Castro, J.; Frau, J.; Munõz, F.
Source: Self-asserted source
Juan Frau via Scopus - Elsevier

Scavenger mechanism of methylglyoxal by metformin. A DFT study

Theoretical Chemistry Accounts
2015 | Journal article
DOI: 10.1007/s00214-015-1649-z
EID:

2-s2.0-84926338343
Contributors: Solís-Calero, C.; Ortega-Castro, J.; Frau, J.; Muñoz, F.
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Juan Frau via Scopus - Elsevier

Theoretical pK<inf>a</inf> calculations with continuum model solvents, alternative protocols to thermodynamic cycles

International Journal of Quantum Chemistry
2014 | Journal article
DOI: 10.1002/qua.24699
EID:

2-s2.0-84906875451
Contributors: Casasnovas, R.; Ortega-Castro, J.; Frau, J.; Donoso, J.; Muñoz, F.
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Juan Frau via Scopus - Elsevier

C-H activation in pyridoxal-5′-phosphate and pyridoxamine-5′- phosphate schiff bases: Effect of metal chelation. A computational study

Journal of Physical Chemistry B
2013 | Journal article
DOI: 10.1021/jp311861p
EID:

2-s2.0-84874642563
Contributors: Casasnovas, R.; Frau, J.; Ortega-Castro, J.; Donoso, J.; Muñoz, F.
Source: Self-asserted source
Juan Frau via Scopus - Elsevier

Human farnesyl pyrophosphate synthase inhibition by nitrogen bisphosphonates: A 3D-QSAR study

Journal of Computer-Aided Molecular Design
2013 | Journal article
DOI: 10.1007/s10822-013-9674-2
EID:

2-s2.0-84884672405
Contributors: Fernández, D.; Ortega-Castro, J.; Frau, J.
Source: Self-asserted source
Juan Frau via Scopus - Elsevier

Isodesmic reaction for pK<inf>a</inf> calculations of common organic molecules

Theoretical Chemistry Accounts
2013 | Journal article
DOI: 10.1007/s00214-012-1310-z
EID:

2-s2.0-84871403443
Contributors: Sastre, S.; Casasnovas, R.; Muñoz, F.; Frau, J.
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Juan Frau via Scopus - Elsevier

Theoretical calculations of stability constants and pK<inf>a</inf> values of metal complexes in solution: Application to pyridoxamine-copper(ii) complexes and their biological implications in AGE inhibition

Physical Chemistry Chemical Physics
2013 | Journal article
DOI: 10.1039/c3cp50840d
EID:

2-s2.0-84884157558
Contributors: Casasnovas, R.; Ortega-Castro, J.; Donoso, J.; Frau, J.; Muñoz, F.
Source: Self-asserted source
Juan Frau via Scopus - Elsevier

C-H activation in pyridoxal-5′-phosphate Schiff bases: The role of the imine nitrogen. A combined experimental and computational study

Journal of Physical Chemistry B
2012 | Journal article
DOI: 10.1021/jp303678n
EID:

2-s2.0-84865986292
Contributors: Casasnovas, R.; Adrover, M.; Ortega-Castro, J.; Frau, J.; Donoso, J.; Muñoz, F.
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Juan Frau via Scopus - Elsevier

High- and low-spin Fe(III) complexes of various AGE inhibitors

Journal of Physical Chemistry A
2012 | Journal article
DOI: 10.1021/jp210188w
EID:

2-s2.0-84858779354
Contributors: Ortega-Castro, J.; Frau, J.; Casasnovas, R.; Fernández, D.; Donoso, J.; Muñoz, F.
Source: Self-asserted source
Juan Frau via Scopus - Elsevier

Towards a detailed description of pyridoxamine tautomeric species

New Journal of Chemistry
2012 | Journal article
DOI: 10.1039/c2nj40230k
EID:

2-s2.0-84865140624
Contributors: Adrover, M.; Caldés, C.; Vilanova, B.; Frau, J.; Donoso, J.; Muñoz, F.
Source: Self-asserted source
Juan Frau via Scopus - Elsevier

Avoiding gas-phase calculations in theoretical pK<inf>a</inf> predictions

Theoretical Chemistry Accounts
2011 | Journal article
DOI: 10.1007/s00214-011-0945-5
EID:

2-s2.0-79955505926
Contributors: Casasnovas, R.; Fernández, D.; Ortega-Castro, J.; Frau, J.; Donoso, J.; Muñoz, F.
Source: Self-asserted source
Juan Frau via Scopus - Elsevier

Hydrolysis of a chlorambucil analogue. A DFT study

Journal of Physical Chemistry A
2011 | Journal article
DOI: 10.1021/jp111202p
EID:

2-s2.0-79952759384
Contributors: Pineda, F.P.; Ortega-Castro, J.; Alvarez-Idaboy, J.R.; Frau, J.; Cabrera, B.M.; Ramírez, J.C.; Donoso, J.; Muñoz, F.
Source: Self-asserted source
Juan Frau via Scopus - Elsevier

DFT studies on schiff base formation of vitamin B6 analogues. Reaction between a pyridoxamine-Analogue and carbonyl compounds

Journal of Physical Chemistry A
2010 | Journal article
DOI: 10.1021/jp909156m
EID:

2-s2.0-77950481561
Contributors: Ortega-Castro, J.; Adrover, M.; Frau, J.; Salvà, A.; Donoso, J.; Muñ̈oz, F.
Source: Self-asserted source
Juan Frau via Scopus - Elsevier

Impact of the ionic forms on the UV-Vis spectra 2-hydroxybenzylamine. A TD-DFT study

International Journal of Quantum Chemistry
2010 | Journal article
DOI: 10.1002/qua.22696
EID:

2-s2.0-77955154491
Contributors: Adrover, M.; Frau, J.; Caldé S., C.; Vilanova, B.; Donoso, J.; Muñoz, F.
Source: Self-asserted source
Juan Frau via Scopus - Elsevier

Interactions of fatty acids with phosphatidylethanolamine membranes: X-ray diffraction and molecular dynamics studies

Journal of Lipid Research
2010 | Journal article
DOI: 10.1194/jlr.M003012
EID:

2-s2.0-77951089278
Contributors: Cordomí, A.; Prades, J.; Frau, J.; Vögler, O.; Funari, S.S.; Perez, J.J.; Escribá, P.V.; Barceló, F.
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Juan Frau via Scopus - Elsevier

Simplification of the CBS-QB3 method for predicting gas-phase deprotonation free energies

International Journal of Quantum Chemistry
2010 | Journal article
DOI: 10.1002/qua.22170
EID:

2-s2.0-75749101061
Contributors: Casasnovas, R.; Frau, J.; Ortega-Castro, J.; Salvà, A.; Donoso, J.; Francisco, M.
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Juan Frau via Scopus - Elsevier

Theoretical and experimental study of the vertical excitation energies in the ionic and tautomeric forms of 4-aminomethylpyridine

Journal of Photochemistry and Photobiology A: Chemistry
2010 | Journal article
DOI: 10.1016/j.jphotochem.2009.10.003
EID:

2-s2.0-72249118658
Contributors: Adrover, M.; Frau, J.; Caldés, C.; Vilanova, B.; Donoso, J.; Muñoz, F.
Source: Self-asserted source
Juan Frau via Scopus - Elsevier

A comparative study of the chemical reactivity of pyridoxamine, Ac-Phe-Lys and Ac-Cys with various glycating carbonyl compounds

Amino Acids
2009 | Journal article
DOI: 10.1007/s00726-008-0098-6
EID:

2-s2.0-67349226895
Contributors: Adrover, M.; Vilanova, B.; Frau, J.; Muñoz, F.; Donoso, J.
Source: Self-asserted source
Juan Frau via Scopus - Elsevier

Absolute and relative pK<inf>a</inf> calculations of mono and diprotic pyridines by quantum methods

Journal of Molecular Structure: THEOCHEM
2009 | Journal article
DOI: 10.1016/j.theochem.2008.11.020
EID:

2-s2.0-84962367335
Contributors: Casasnovas, R.; Frau, J.; Ortega-Castro, J.; Salvà, A.; Donoso, J.; Muñoz, F.
Source: Self-asserted source
Juan Frau via Scopus - Elsevier

Cu<sup>2+</sup> complexes of some AGEs inhibitors

Chemical Physics Letters
2009 | Journal article
EID:

2-s2.0-67649246393
Contributors: Ortega-Castro, J.; Adrover, M.; Frau, J.; Donoso, J.; Muñoz, F.
Source: Self-asserted source
Juan Frau via Scopus - Elsevier

Erratum to 'Chelating power of LR-74, a new AGE-inhibitor' [Chemical Physics Letters 465 (2008) 120] (DOI:10.1016/j.cplett.2008.09.027)

Chemical Physics Letters
2009 | Journal article
DOI: 10.1016/j.cplett.2009.01.081
EID:

2-s2.0-60949109913
Contributors: Ortega-Castro, J.; Adrover, M.; Frau, J.; Donoso, J.; Muñoz, F.
Source: Self-asserted source
Juan Frau via Scopus - Elsevier

The 6th Congress on Electronic Structure: Principles and Applications (ESPA) was held in Palma de Mallorca (Balearic Islands - Spain) from September 2 to 5, 2008

Journal of Molecular Structure: THEOCHEM
2009 | Journal article
DOI: 10.1016/j.theochem.2009.05.028
EID:

2-s2.0-69949177942
Contributors: Frau Munar, J.
Source: Self-asserted source
Juan Frau via Scopus - Elsevier
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