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  1. Article ; Online: QMCube (QM

    Martí, Sergio

    Journal of computational chemistry

    2020  Volume 42, Issue 6, Page(s) 447–457

    Abstract: ... QMCube ( ... ...

    Abstract QMCube (QM
    Language English
    Publishing date 2020-12-18
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 1479181-X
    ISSN 1096-987X ; 0192-8651
    ISSN (online) 1096-987X
    ISSN 0192-8651
    DOI 10.1002/jcc.26465
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Computational Study of the Inhibition of RgpB Gingipain, a Promising Target for the Treatment of Alzheimer's Disease.

    Movilla, Santiago / Martí, Sergio / Roca, Maite / Moliner, Vicent

    Journal of chemical information and modeling

    2023  Volume 63, Issue 3, Page(s) 950–958

    Abstract: Alzheimer's disease represents one of the most ambitious challenges for biomedical sciences due to the growing number of cases worldwide in the elderly population and the lack of efficient treatments. One of the recent attempts to develop a treatment ... ...

    Abstract Alzheimer's disease represents one of the most ambitious challenges for biomedical sciences due to the growing number of cases worldwide in the elderly population and the lack of efficient treatments. One of the recent attempts to develop a treatment points to the cysteine protease RgpB as a promising drug target. In this attempt, several small-molecule covalent inhibitors of this enzyme have been proposed. Here, we report a computational study at the atomic level of the inhibition mechanism of the most promising reported compounds. Molecular dynamics simulations were performed on six of them, and their binding energies in the active site of the protein were computed. Contact maps and interaction energies were decomposed by residues to disclose those key interactions with the enzyme. Finally, quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations were performed to evaluate the reaction mechanism by which these drug candidates lead to covalently bound complexes, inhibiting the RgpB protease. The results provide a guide for future re-design of prospective and efficient inhibitors for the treatment of Alzheimer's disease.
    MeSH term(s) Aged ; Humans ; Alzheimer Disease/drug therapy ; Alzheimer Disease/metabolism ; Cysteine Proteases/chemistry ; Gingipain Cysteine Endopeptidases/adverse effects ; Gingipain Cysteine Endopeptidases/antagonists & inhibitors ; Gingipain Cysteine Endopeptidases/metabolism ; Molecular Dynamics Simulation
    Chemical Substances Cysteine Proteases (EC 3.4.-) ; Gingipain Cysteine Endopeptidases
    Language English
    Publishing date 2023-01-17
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 190019-5
    ISSN 1549-960X ; 0095-2338
    ISSN (online) 1549-960X
    ISSN 0095-2338
    DOI 10.1021/acs.jcim.2c01198
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article: Relationship between Problematic Smartphone Use, Sleep Quality and Bedtime Procrastination: A Mediation Analysis.

    Correa-Iriarte, Santiago / Hidalgo-Fuentes, Sergio / Martí-Vilar, Manuel

    Behavioral sciences (Basel, Switzerland)

    2023  Volume 13, Issue 10

    Abstract: The purpose of this investigation was to study the relationship between sleep quality, problematic smartphone use (PSU) and bedtime procrastination, as well as to assess gender and age differences. A total of 313 participants, aged 18-60 ( ...

    Abstract The purpose of this investigation was to study the relationship between sleep quality, problematic smartphone use (PSU) and bedtime procrastination, as well as to assess gender and age differences. A total of 313 participants, aged 18-60 (
    Language English
    Publishing date 2023-10-13
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2651997-5
    ISSN 2076-328X
    ISSN 2076-328X
    DOI 10.3390/bs13100839
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  4. Article ; Online: Problematic Internet Use and Resilience: A Systematic Review and Meta-Analysis.

    Hidalgo-Fuentes, Sergio / Martí-Vilar, Manuel / Ruiz-Ordoñez, Yolanda

    Nursing reports (Pavia, Italy)

    2023  Volume 13, Issue 1, Page(s) 337–350

    Abstract: Problematic Internet use has become a major problem worldwide due to its numerous negative correlates in the field of health, both mental and physical, and its increasing prevalence, making it necessary to study both its risk and protective factors. ... ...

    Abstract Problematic Internet use has become a major problem worldwide due to its numerous negative correlates in the field of health, both mental and physical, and its increasing prevalence, making it necessary to study both its risk and protective factors. Several studies have found a negative relationship between resilience and problematic Internet use, although the results are inconsistent. This meta-analysis assesses the relationship between problematic Internet use and resilience, and analyses its possible moderating variables. A systematic search was conducted in PsycInfo, Web of Science and Scopus. A total of 93,859 subjects from 19 studies were included in the analyses. The results show that there is a statistically-significant negative relationship (
    Language English
    Publishing date 2023-02-24
    Publishing country Switzerland
    Document type Journal Article ; Review
    ISSN 2039-4403
    ISSN (online) 2039-4403
    DOI 10.3390/nursrep13010032
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Metal Node Control of Brønsted Acidity in Heterobimetallic Titanium-Organic Frameworks.

    Rubio-Gaspar, Ana / Navalón, Sergio / Tatay, Sergio / Cirujano, Francisco G / Fernández-Conde, Carmen / Padial, Natalia M / Martí-Gastaldo, Carlos

    Journal of the American Chemical Society

    2023  

    Abstract: Compared to indirect framework modification, synthetic control of cluster composition can be used to gain direct access to catalytic activities exclusive of specific metal combinations. We demonstrate this concept by testing the aminolysis of epoxides ... ...

    Abstract Compared to indirect framework modification, synthetic control of cluster composition can be used to gain direct access to catalytic activities exclusive of specific metal combinations. We demonstrate this concept by testing the aminolysis of epoxides with a family of isostructural mesoporous frameworks featuring five combinations of homometallic and heterobimetallic metal-oxo trimers (Fe
    Language English
    Publishing date 2023-01-23
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3155-0
    ISSN 1520-5126 ; 0002-7863
    ISSN (online) 1520-5126
    ISSN 0002-7863
    DOI 10.1021/jacs.2c12718
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Mechanistic Modeling of Lys745 Sulfonylation in EGFR C797S Reveals Chemical Determinants for Inhibitor Activity and Discriminates Reversible from Irreversible Agents.

    Arafet, Kemel / Scalvini, Laura / Galvani, Francesca / Martí, Sergio / Moliner, Vicent / Mor, Marco / Lodola, Alessio

    Journal of chemical information and modeling

    2023  Volume 63, Issue 4, Page(s) 1301–1312

    Abstract: Targeted covalent inhibitors hold promise for drug discovery, particularly for kinases. Targeting the catalytic lysine of epidermal growth factor receptor (EGFR) has attracted attention as a new strategy to overcome resistance due to the emergence of ... ...

    Abstract Targeted covalent inhibitors hold promise for drug discovery, particularly for kinases. Targeting the catalytic lysine of epidermal growth factor receptor (EGFR) has attracted attention as a new strategy to overcome resistance due to the emergence of C797S mutation. Sulfonyl fluoride derivatives able to inhibit EGFR
    MeSH term(s) Humans ; ErbB Receptors/metabolism ; Lung Neoplasms/genetics ; Mutation ; Lysine ; Protein Kinase Inhibitors/pharmacology ; Drug Resistance, Neoplasm/genetics
    Chemical Substances ErbB Receptors (EC 2.7.10.1) ; sulfuryl fluoride (64B59K7U6Q) ; Lysine (K3Z4F929H6) ; Protein Kinase Inhibitors ; EGFR protein, human (EC 2.7.10.1)
    Language English
    Publishing date 2023-02-10
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 190019-5
    ISSN 1549-960X ; 0095-2338
    ISSN (online) 1549-960X
    ISSN 0095-2338
    DOI 10.1021/acs.jcim.2c01586
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Peptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2.

    Medrano, Francisco J / de la Hoz-Rodríguez, Sergio / Martí, Sergio / Arafet, Kemel / Schirmeister, Tanja / Hammerschmidt, Stefan J / Müller, Christin / González-Martínez, Águeda / Santillana, Elena / Ziebuhr, John / Romero, Antonio / Zimmer, Collin / Weldert, Annabelle / Zimmermann, Robert / Lodola, Alessio / Świderek, Katarzyna / Moliner, Vicent / González, Florenci V

    Communications chemistry

    2024  Volume 7, Issue 1, Page(s) 15

    Abstract: The coronavirus disease 2019 (COVID-19) pandemic continues to represent a global public health issue. The viral main protease ( ... ...

    Abstract The coronavirus disease 2019 (COVID-19) pandemic continues to represent a global public health issue. The viral main protease (M
    Language English
    Publishing date 2024-01-18
    Publishing country England
    Document type Journal Article
    ZDB-ID 2929562-2
    ISSN 2399-3669 ; 2399-3669
    ISSN (online) 2399-3669
    ISSN 2399-3669
    DOI 10.1038/s42004-024-01104-7
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article ; Online: A QM/MM study on the origin of retro-aldolase activity of a catalytic antibody.

    De Raffele, Daria / Martí, Sergio / Moliner, Vicent

    Chemical communications (Cambridge, England)

    2021  Volume 57, Issue 43, Page(s) 5306–5309

    Abstract: The retro-aldolase mechanism of methodol catalysed by the catalytic antibody 33F12 is described based on the exploration of the free energy landscape obtained with QM/MM methods. The amino acids involved in the reaction have been identified, as well as ... ...

    Abstract The retro-aldolase mechanism of methodol catalysed by the catalytic antibody 33F12 is described based on the exploration of the free energy landscape obtained with QM/MM methods. The amino acids involved in the reaction have been identified, as well as their specific role played in the active site and in the flexibility of the loops. Finally, the comparison with a de novo enzyme RA95.5-8F provides a deeper understanding of catalytic differences between such different protein scaffolds.
    MeSH term(s) Antibodies, Catalytic/chemistry ; Antibodies, Catalytic/metabolism ; Biocatalysis ; Crystallography, X-Ray ; Fructose-Bisphosphate Aldolase/chemistry ; Fructose-Bisphosphate Aldolase/metabolism ; Methanol/chemistry ; Methanol/metabolism ; Molecular Dynamics Simulation ; Quantum Theory
    Chemical Substances Antibodies, Catalytic ; Fructose-Bisphosphate Aldolase (EC 4.1.2.13) ; Methanol (Y4S76JWI15)
    Language English
    Publishing date 2021-04-22
    Publishing country England
    Document type Journal Article
    ZDB-ID 1472881-3
    ISSN 1364-548X ; 1359-7345 ; 0009-241X
    ISSN (online) 1364-548X
    ISSN 1359-7345 ; 0009-241X
    DOI 10.1039/d1cc01081f
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article: Emotional Intelligence and Perceived Social Support: Its Relationship with Subjective Well-Being.

    Hidalgo-Fuentes, Sergio / Martínez-Álvarez, Isabel / Sospedra-Baeza, María Josefa / Martí-Vilar, Manuel / Merino-Soto, César / Toledano-Toledano, Filiberto

    Healthcare (Basel, Switzerland)

    2024  Volume 12, Issue 6

    Abstract: The well-being of people is a key aspect of the field of psychology. Hence, it is important to analyse the variables that are related to life satisfaction and happiness as perceived by individuals and that, therefore, increase their overall well-being. ... ...

    Abstract The well-being of people is a key aspect of the field of psychology. Hence, it is important to analyse the variables that are related to life satisfaction and happiness as perceived by individuals and that, therefore, increase their overall well-being. The main objective of this study was to analyse the predictive capacity of emotional intelligence and perceived social support on both the level of life satisfaction and perceived happiness. A total of 380 psychology students completed the Trait Meta Mood Scale, the Multidimensional Scale of Perceived Social Support, the Satisfaction with Life Scale, and the Subjective Happiness Scale. The results show that both emotional intelligence and social support are related to and predictive of subjective happiness and life satisfaction. The importance of developing the components of emotional intelligence and promoting an adequate social network in young people is highlighted.
    Language English
    Publishing date 2024-03-12
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2721009-1
    ISSN 2227-9032
    ISSN 2227-9032
    DOI 10.3390/healthcare12060634
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: Unrevealing the Proteolytic Activity of RgpB Gingipain from Computational Simulations.

    Movilla, Santiago / Martí, Sergio / Roca, Maite / Moliner, Vicent

    Journal of chemical information and modeling

    2021  Volume 61, Issue 9, Page(s) 4582–4593

    Abstract: Alzheimer's disease represents one of the greatest medical concerns for today's population and health services. Its multifactorial inherent nature represents a challenge for its treatment and requires the development of a broad spectrum of drugs. ... ...

    Abstract Alzheimer's disease represents one of the greatest medical concerns for today's population and health services. Its multifactorial inherent nature represents a challenge for its treatment and requires the development of a broad spectrum of drugs. Recently, the cysteine protease gingipain RgpB has been related to neurodegenerative diseases, including Alzheimer's disease, and its inhibition appears to be a promising neuroprotective strategy. Given these features, a computational study that integrates molecular dynamics (MD) simulations with classical and hybrid quantum mechanics/molecular mechanics (QM/MM) potentials was carried out to unravel the atomistic details of RgpB activity. First, a preliminary study based on principal component analysis (PCA), determined the protonation state of the Cys/His catalytic dyad, as well as the crucial role of a flexible loop that favors reactive interactions of the catalytic residues and the peptide in the precatalytic state in its closed conformation. Then, different mechanisms were explored by means of QM/MM MD simulations. The most favorable mechanism consists of two stages. First is an acylation stage that takes place in two steps where, initially, the sulfur atom of the C244 residue attacks the carbonylic carbon of the peptide and the proton of the C244 residue is transferred to the amino group of the peptide in a concerted manner. Subsequently, the peptide bond is broken, and a fragment of the peptide is released. After that, the deacylation stage takes place in a single step where a water molecule attacks the carbonylic carbon of the peptide and a proton of the water is transferred to the C244 residue. The free energy barrier of the rate limiting step is in very good agreement with available experimental data. The mechanism exhibits an unusual role of H211 residue compared with other cysteine proteases but a crucial role of the peptide in triggering the catalysis. Notably, the atomic and energetic particularities found represent a significant contribution to the comprehension of the reaction mechanism and a great opportunity for the design of efficient inhibitors of gingipain RgpB.
    MeSH term(s) Acylation ; Catalysis ; Gingipain Cysteine Endopeptidases ; Molecular Dynamics Simulation ; Proteolysis ; Quantum Theory
    Chemical Substances Gingipain Cysteine Endopeptidases
    Language English
    Publishing date 2021-09-02
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 190019-5
    ISSN 1549-960X ; 0095-2338
    ISSN (online) 1549-960X
    ISSN 0095-2338
    DOI 10.1021/acs.jcim.1c00666
    Database MEDical Literature Analysis and Retrieval System OnLINE

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