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  1. Article ; Online: Comparative study on informed consent regulation in health care among Italy, France, United Kingdom, Nordic Countries, Germany, and Spain.

    Bolcato, Vittorio / Franzetti, Chiara / Fassina, Giovanni / Basile, Giuseppe / Martinez, Rosa Maria / Tronconi, Livio Pietro

    Journal of forensic and legal medicine

    2024  Volume 103, Page(s) 102674

    Abstract: The information and subsequent expression of will, so-called informed consent, have become the essential element of health right, understood as the right to autonomous choice in health, based on the fiduciary relationship between physician and patient. ... ...

    Abstract The information and subsequent expression of will, so-called informed consent, have become the essential element of health right, understood as the right to autonomous choice in health, based on the fiduciary relationship between physician and patient. This gradually leads European Countries to adopt special legislations and to issue frequent judgments on the subject. However, new challenges in daily clinical practice call for further study of legal solutions. The authors analyse and compare the regulations on informed consent in health care of Italy, France, the United Kingdom, the Nordic Countries, Germany, and Spain. The health and legal contexts, existence of special regulations on informed consent and their characteristics are discussed. Informed consent resulted a mandatory requirement. Clear communication about treatment, therapeutic alternatives, and major risks, discussed in conversation, but preferably documented in writing, are agreed upon. The possibility of dissent and withdrawal of consent are also included. There is a growing interest in involving and regulating the entire health team in information and consent. Lowering the age of consent for minors or analysing the maturity of minors are attempts to increase their participation in health decisions. On another side, the protection of adult incapables persons requires greater involvement of family and fiduciaries to better adapt to changing health needs. Health policy must take responsibility for training health professionals and citizens about the value of health information and communication as a shared choice in care planning, to strengthen the bond of trust with the healthcare system and users.
    Language English
    Publishing date 2024-03-14
    Publishing country England
    Document type Journal Article
    ZDB-ID 2268721-X
    ISSN 1878-7487 ; 1752-928X
    ISSN (online) 1878-7487
    ISSN 1752-928X
    DOI 10.1016/j.jflm.2024.102674
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: On the Value of Using 3D Shape and Electrostatic Similarities in Deep Generative Methods.

    Bolcato, Giovanni / Heid, Esther / Boström, Jonas

    Journal of chemical information and modeling

    2022  Volume 62, Issue 6, Page(s) 1388–1398

    Abstract: Multiparameter optimization, the heart of drug design, is still an open challenge. Thus, improved methods for automated compound design with multiple controlled properties are desired. Here, we present a significant extension to our previously described ... ...

    Abstract Multiparameter optimization, the heart of drug design, is still an open challenge. Thus, improved methods for automated compound design with multiple controlled properties are desired. Here, we present a significant extension to our previously described fragment-based reinforcement learning method (DeepFMPO) for the generation of novel molecules with optimal properties. As before, the generative process outputs optimized molecules similar to the input structures, now with the improved feature of replacing parts of these molecules with fragments of similar three-dimensional (3D) shape and electrostatics. We developed and benchmarked a new python package, ESP-Sim, for the comparison of the electrostatic potential and the molecular shape, allowing the calculation of high-quality partial charges (e.g., RESP with B3LYP/6-31G**) obtained using the quantum chemistry program Psi4. By performing comparisons of 3D fragments, we can simulate 3D properties while overcoming the notoriously difficult step of accurately describing bioactive conformations. The new improved generative (DeepFMPO v3D) method is demonstrated with a scaffold-hopping exercise identifying CDK2 bioisosteres. The code is open-source and freely available.
    MeSH term(s) Drug Design ; Static Electricity
    Language English
    Publishing date 2022-03-10
    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.1c01535
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  3. Article: Ribose and Non-Ribose A2A Adenosine Receptor Agonists: Do They Share the Same Receptor Recognition Mechanism?

    Bolcato, Giovanni / Pavan, Matteo / Bassani, Davide / Sturlese, Mattia / Moro, Stefano

    Biomedicines

    2022  Volume 10, Issue 2

    Abstract: Adenosine receptors have been a promising class of targets for the development of new therapies for several diseases. In recent years, a renewed interest in this field has risen, thanks to the implementation of a novel class of agonists that lack the ... ...

    Abstract Adenosine receptors have been a promising class of targets for the development of new therapies for several diseases. In recent years, a renewed interest in this field has risen, thanks to the implementation of a novel class of agonists that lack the ribose moiety, once considered essential for the agonistic profile. Recently, an X-ray crystal structure of the A
    Language English
    Publishing date 2022-02-21
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2720867-9
    ISSN 2227-9059
    ISSN 2227-9059
    DOI 10.3390/biomedicines10020515
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  4. Article: Re-Exploring the Ability of Common Docking Programs to Correctly Reproduce the Binding Modes of Non-Covalent Inhibitors of SARS-CoV-2 Protease M

    Bassani, Davide / Pavan, Matteo / Bolcato, Giovanni / Sturlese, Mattia / Moro, Stefano

    Pharmaceuticals (Basel, Switzerland)

    2022  Volume 15, Issue 2

    Abstract: In the latest few decades, molecular docking has imposed itself as one of the most used approaches for computational drug discovery. Several docking benchmarks have been published, comparing the performance of different algorithms in respect to a ... ...

    Abstract In the latest few decades, molecular docking has imposed itself as one of the most used approaches for computational drug discovery. Several docking benchmarks have been published, comparing the performance of different algorithms in respect to a molecular target of interest, usually evaluating their ability in reproducing the experimental data, which, in most cases, comes from X-ray structures. In this study, we elucidated the variation of the performance of three docking algorithms, namely GOLD, Glide, and PLANTS, in replicating the coordinates of the crystallographic ligands of SARS-CoV-2 main protease (M
    Language English
    Publishing date 2022-01-31
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2193542-7
    ISSN 1424-8247
    ISSN 1424-8247
    DOI 10.3390/ph15020180
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Drugging the Undruggable

    Favaro, Annagiulia / Bolcato, Giovanni / Comini, Marcelo A / Moro, Stefano / Bellanda, Massimo / Sturlese, Mattia

    Molecules (Basel, Switzerland)

    2023  Volume 28, Issue 3

    Abstract: Trypanosoma brucei is a species of kinetoplastid causing sleeping sickness in humans and nagana in cows and horses. One of the peculiarities of this species of parasites is represented by their redox metabolism. One of the proteins involved in this redox ...

    Abstract Trypanosoma brucei is a species of kinetoplastid causing sleeping sickness in humans and nagana in cows and horses. One of the peculiarities of this species of parasites is represented by their redox metabolism. One of the proteins involved in this redox machinery is the monothiol glutaredoxin 1 (1CGrx1) which is characterized by a unique disordered N-terminal extension exclusively conserved in trypanosomatids and other organisms. This region modulates the binding profile of the glutathione/trypanothione binding site, one of the functional regions of 1CGrx1. No endogenous ligands are known to bind this protein which does not present well-shaped binding sites, making it target particularly challenging to target. With the aim of targeting this peculiar system, we carried out two different screenings: (i) a fragment-based lead discovery campaign directed to the N-terminal as well as to the canonical binding site of 1CGrx1; (ii) a structure-based virtual screening directed to the 1CGrx1 canonical binding site. Here we report a small molecule that binds at the glutathione binding site in which the binding mode of the molecule was deeply investigated by Nuclear Magnetic Resonance (NMR). This compound represents an important step in the attempt to develop a novel strategy to interfere with the peculiar Trypanosoma Brucei redox system, making it possible to shed light on the perturbation of this biochemical machinery and eventually to novel therapeutic possibilities.
    MeSH term(s) Humans ; Female ; Animals ; Cattle ; Horses ; Trypanosoma brucei brucei/metabolism ; Glutaredoxins/chemistry ; Trypanosoma/metabolism ; Trypanosomiasis, African/drug therapy ; Glutathione/metabolism
    Chemical Substances Glutaredoxins ; Glutathione (GAN16C9B8O)
    Language English
    Publishing date 2023-01-28
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 1413402-0
    ISSN 1420-3049 ; 1431-5165 ; 1420-3049
    ISSN (online) 1420-3049
    ISSN 1431-5165 ; 1420-3049
    DOI 10.3390/molecules28031276
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.MO 81: Show issues

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  6. Article ; Online: Towards multitargeted ligands as pain therapeutics: Dual ligands of the Ca

    Wegert, Anita / Monnee, Menno / de Graaf, Wouter / van Holst, Frank / Bolcato, Giovanni / Díaz, José Luis / Dordal, Albert / Portillo-Salido, Enrique / Reinoso, Raquel F / Yeste, Sandra / Torrens, Antoni / Almansa, Carmen

    ChemMedChem

    2024  , Page(s) e202300473

    Abstract: The synthesis and pharmacological activity of a new series of dual ligands combining activities towards the α2δ-1 subunit of voltage-gated calcium channels ( ... ...

    Abstract The synthesis and pharmacological activity of a new series of dual ligands combining activities towards the α2δ-1 subunit of voltage-gated calcium channels (Ca
    Language English
    Publishing date 2024-01-17
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2218496-X
    ISSN 1860-7187 ; 1860-7179
    ISSN (online) 1860-7187
    ISSN 1860-7179
    DOI 10.1002/cmdc.202300473
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  7. Article ; Online: Comparing Fragment Binding Poses Prediction Using HSP90 as a Key Study: When Bound Water Makes the Difference.

    Bolcato, Giovanni / Bissaro, Maicol / Sturlese, Mattia / Moro, Stefano

    Molecules (Basel, Switzerland)

    2020  Volume 25, Issue 20

    Abstract: Fragment-Based Drug Discovery (FBDD) approaches have gained popularity not only in industry but also in academic research institutes. However, the computational prediction of the binding mode adopted by fragment-like molecules within a protein binding ... ...

    Abstract Fragment-Based Drug Discovery (FBDD) approaches have gained popularity not only in industry but also in academic research institutes. However, the computational prediction of the binding mode adopted by fragment-like molecules within a protein binding site is still a very challenging task. One of the most crucial aspects of fragment binding is related to the large amounts of bound waters in the targeted binding pocket. The binding affinity of fragments may not be sufficient to displace the bound water molecules. In the present work, we confirmed the importance of the bound water molecules in the correct prediction of the fragment binding mode. Moreover, we investigate whether the use of methods based on explicit solvent molecular dynamics simulations can improve the accuracy of fragment posing. The protein chosen for this study is HSP-90.
    MeSH term(s) Animals ; Binding Sites ; Drug Design ; HSP90 Heat-Shock Proteins/analysis ; Humans ; Molecular Dynamics Simulation ; Water
    Chemical Substances HSP90 Heat-Shock Proteins ; Water (059QF0KO0R)
    Language English
    Publishing date 2020-10-12
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 1413402-0
    ISSN 1420-3049 ; 1431-5165 ; 1420-3049
    ISSN (online) 1420-3049
    ISSN 1431-5165 ; 1420-3049
    DOI 10.3390/molecules25204651
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  8. Article ; Online: Ribose and Non-Ribose A2A Adenosine Receptor Agonists

    Giovanni Bolcato / Matteo Pavan / Davide Bassani / Mattia Sturlese / Stefano Moro

    Biomedicines, Vol 10, Iss 515, p

    Do They Share the Same Receptor Recognition Mechanism?

    2022  Volume 515

    Abstract: Adenosine receptors have been a promising class of targets for the development of new therapies for several diseases. In recent years, a renewed interest in this field has risen, thanks to the implementation of a novel class of agonists that lack the ... ...

    Abstract Adenosine receptors have been a promising class of targets for the development of new therapies for several diseases. In recent years, a renewed interest in this field has risen, thanks to the implementation of a novel class of agonists that lack the ribose moiety, once considered essential for the agonistic profile. Recently, an X-ray crystal structure of the A 2A adenosine receptor has been solved, providing insights about the receptor activation from this novel class of agonists. Starting from this structural information, we have performed supervised molecular dynamics (SuMD) simulations to investigate the binding pathway of a non-nucleoside adenosine receptor agonist as well as one of three classic agonists. Furthermore, we analyzed the possible role of water molecules in receptor activation.
    Keywords adenosine receptors ; non-nucleoside agonists ; supervised molecular dynamics (SuMD) ; water molecules ; Biology (General) ; QH301-705.5
    Language English
    Publishing date 2022-02-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  9. Article ; Online: Supervised Molecular Dynamics (SuMD) Insights into the mechanism of action of SARS-CoV-2 main protease inhibitor PF-07321332.

    Pavan, Matteo / Bolcato, Giovanni / Bassani, Davide / Sturlese, Mattia / Moro, Stefano

    Journal of enzyme inhibition and medicinal chemistry

    2021  Volume 36, Issue 1, Page(s) 1646–1650

    Abstract: The chemical structure of PF-07321332, the first orally available Covid-19 clinical candidate, has recently been revealed by Pfizer. No information has been provided about the interaction pattern between PF-07321332 and its biomolecular counterpart, the ... ...

    Abstract The chemical structure of PF-07321332, the first orally available Covid-19 clinical candidate, has recently been revealed by Pfizer. No information has been provided about the interaction pattern between PF-07321332 and its biomolecular counterpart, the SARS-CoV-2 main protease (M
    MeSH term(s) Antiviral Agents/chemistry ; Antiviral Agents/pharmacology ; Humans ; Lactams/chemistry ; Lactams/pharmacology ; Leucine/chemistry ; Leucine/pharmacology ; Ligands ; Molecular Dynamics Simulation ; Nitriles/chemistry ; Nitriles/pharmacology ; Peptide Hydrolases/metabolism ; Proline/chemistry ; Proline/pharmacology ; Protease Inhibitors/chemistry ; Protease Inhibitors/pharmacology ; SARS-CoV-2/drug effects ; SARS-CoV-2/enzymology ; Software
    Chemical Substances Antiviral Agents ; Lactams ; Ligands ; Nitriles ; Protease Inhibitors ; nirmatrelvir (7R9A5P7H32) ; Proline (9DLQ4CIU6V) ; Peptide Hydrolases (EC 3.4.-) ; Leucine (GMW67QNF9C)
    Language English
    Publishing date 2021-07-22
    Publishing country England
    Document type Journal Article
    ZDB-ID 2082578-X
    ISSN 1475-6374 ; 1475-6366
    ISSN (online) 1475-6374
    ISSN 1475-6366
    DOI 10.1080/14756366.2021.1954919
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    Zs.A 3004: Show issues Location:
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  10. Article ; Online: Are Two Riboses Better Than One? The Case of the Recognition and Activation of Adenosine Receptors.

    Gianferrara, Teresa / Pavan, Matteo / Bassani, Davide / Vincenzi, Fabrizio / Pasquini, Silvia / Bolcato, Giovanni / Varani, Katia / Spalluto, Giampiero / Federico, Stephanie / Moro, Stefano

    ChemMedChem

    2023  Volume 18, Issue 14, Page(s) e202300109

    Abstract: Traditionally, molecular recognition between the orthosteric site of adenosine receptors and their endogenous ligand occurs with a 1 : 1 stoichiometry. Inspired by previous mechanistic insights derived from supervised molecular dynamics (SuMD) ... ...

    Abstract Traditionally, molecular recognition between the orthosteric site of adenosine receptors and their endogenous ligand occurs with a 1 : 1 stoichiometry. Inspired by previous mechanistic insights derived from supervised molecular dynamics (SuMD) simulations, which suggested an alternative 2 : 1 binding stoichiometry, we synthesized BRA1, a bis-ribosyl adenosine derivative, tested its ability to bind to and activate members of the adenosine receptor family, and rationalized its activity through molecular modeling.
    MeSH term(s) Molecular Dynamics Simulation ; Adenosine/chemistry ; Receptors, Purinergic P1 ; Ligands
    Chemical Substances Adenosine (K72T3FS567) ; Receptors, Purinergic P1 ; Ligands
    Language English
    Publishing date 2023-05-10
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2218496-X
    ISSN 1860-7187 ; 1860-7179
    ISSN (online) 1860-7187
    ISSN 1860-7179
    DOI 10.1002/cmdc.202300109
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