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  1. Article ; Online: Human sirtuin 2 inhibitors, their mechanisms and binding modes.

    Penteado, André Berndt / Hassanie, Haifa / Gomes, Renan Augusto / Silva Emery, Flávio da / Goulart Trossini, Gustavo Henrique

    Future medicinal chemistry

    2023  Volume 15, Issue 3, Page(s) 291–311

    Abstract: The silent information regulator (sirtuin) is a family of enzymes involved in epigenetic processes with lysine deacetylase activity, having as substrates histones and other proteins. They participate in a wide range of cellular and pathologic processes, ... ...

    Abstract The silent information regulator (sirtuin) is a family of enzymes involved in epigenetic processes with lysine deacetylase activity, having as substrates histones and other proteins. They participate in a wide range of cellular and pathologic processes, such as gene expression, cell division and motility, oxidative-induced stress management, metabolic control and carcinogenesis, among others, thus presenting as interesting therapeutic targets. In this article, the authors describe the inhibitory mechanisms and binding modes of the human sirtuin 2 (hSIRT2) inhibitors, which had their complexes with the enzyme structurally characterized. The results help pave the way for the rational designing of new hSIRT2 inhibitors and the development of novel therapeutic agents targeting this epigenetic enzyme.
    MeSH term(s) Humans ; Sirtuin 2 ; Histone Deacetylase Inhibitors/chemistry ; Histones/metabolism
    Chemical Substances Sirtuin 2 (EC 3.5.1.-) ; Histone Deacetylase Inhibitors ; Histones
    Language English
    Publishing date 2023-03-09
    Publishing country England
    Document type Journal Article ; Review ; Research Support, Non-U.S. Gov't
    ISSN 1756-8927
    ISSN (online) 1756-8927
    DOI 10.4155/fmc-2022-0253
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Absorption matters: A closer look at popular oral bioavailability rules for drug approvals.

    Caminero Gomes Soares, Artur / Marques Sousa, Gustavo Henrique / Calil, Raisa Ludmila / Goulart Trossini, Gustavo Henrique

    Molecular informatics

    2023  Volume 42, Issue 11, Page(s) e202300115

    Abstract: This study examines how two popular drug-likeness concepts used in early development, Lipinski Rule of Five (Ro5) and Veber's Rules, possibly affected drug profiles of FDA approved drugs since 1997. Our findings suggest that when all criteria are applied, ...

    Abstract This study examines how two popular drug-likeness concepts used in early development, Lipinski Rule of Five (Ro5) and Veber's Rules, possibly affected drug profiles of FDA approved drugs since 1997. Our findings suggest that when all criteria are applied, relevant compounds may be excluded, addressing the harmfulness of blindly employing these rules. Of all oral drugs in the period used for this analysis, around 66 % conform to the RO5 and 85 % to Veber's Rules. Molecular Weight and calculated LogP showed low consistent values over time, apart from being the two least followed rules, challenging their relevance. On the other hand, hydrogen bond related rules and the number of rotatable bonds are amongst the most followed criteria and show exceptional consistency over time. Furthermore, our analysis indicates that topological polar surface area and total count of hydrogen bonds cannot be used as interchangeable parameters, contrary to the original proposal. This research enhances the comprehension of drug profiles that were FDA approved in the post-Lipinski period. Medicinal chemists could utilize these heuristics as a limited guide to direct their exploration of the oral bioavailability chemical space, but they must also steer the wheel to break these rules and explore different regions when necessary.
    MeSH term(s) Biological Availability ; Drug Approval ; Hydrogen Bonding ; Molecular Weight
    Language English
    Publishing date 2023-08-31
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2537668-8
    ISSN 1868-1751 ; 1868-1743
    ISSN (online) 1868-1751
    ISSN 1868-1743
    DOI 10.1002/minf.202300115
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Ligand and structure-based virtual screening applied to the SARS-CoV-2 main protease: an

    Ferraz, Witor Ribeiro / Gomes, Renan Augusto / S Novaes, Andre Luis / Goulart Trossini, Gustavo Henrique

    Future medicinal chemistry

    2020  Volume 12, Issue 20, Page(s) 1815–1828

    Abstract: Aim: ...

    Abstract Aim:
    MeSH term(s) Antiviral Agents/chemistry ; Antiviral Agents/pharmacology ; Betacoronavirus/drug effects ; Betacoronavirus/enzymology ; COVID-19 ; Coronavirus 3C Proteases ; Coronavirus Infections/drug therapy ; Coronavirus Infections/virology ; Cysteine Endopeptidases/metabolism ; Diarylquinolines/chemistry ; Diarylquinolines/pharmacology ; Drug Design ; Drug Discovery ; Glyburide/chemistry ; Glyburide/pharmacology ; Humans ; Ligands ; Miconazole/chemistry ; Miconazole/pharmacology ; Models, Molecular ; Molecular Docking Simulation ; Pandemics ; Pneumonia, Viral/drug therapy ; Pneumonia, Viral/virology ; Protease Inhibitors/chemistry ; Protease Inhibitors/pharmacology ; SARS-CoV-2 ; Viral Nonstructural Proteins/antagonists & inhibitors ; Viral Nonstructural Proteins/metabolism
    Chemical Substances Antiviral Agents ; Diarylquinolines ; Ligands ; Protease Inhibitors ; Viral Nonstructural Proteins ; bedaquiline (78846I289Y) ; Miconazole (7NNO0D7S5M) ; Cysteine Endopeptidases (EC 3.4.22.-) ; Coronavirus 3C Proteases (EC 3.4.22.28) ; Glyburide (SX6K58TVWC)
    Keywords covid19
    Language English
    Publishing date 2020-08-13
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ISSN 1756-8927
    ISSN (online) 1756-8927
    DOI 10.4155/fmc-2020-0165
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Parasitic sirtuin 2 as an opportunity in drug discovery.

    Gomes, Renan Augusto / Fornari, Evelin / Silva Rocha, Ana Carolina / Tripodi, Gustavo Luis / Silva Emery, Flavio da / Goulart Trossini, Gustavo Henrique

    Future medicinal chemistry

    2021  Volume 13, Issue 16, Page(s) 1397–1409

    Abstract: Infections caused by protozoans remain a public health issue, especially in tropical countries. Serious adverse events, lack of efficacy at the different stages of the infection and routes of administration that have a negative impact on treatment ... ...

    Abstract Infections caused by protozoans remain a public health issue, especially in tropical countries. Serious adverse events, lack of efficacy at the different stages of the infection and routes of administration that have a negative impact on treatment adherence are some of the problems with currently available therapy against these diseases. Here we describe an epigenetic target, sirtuin 2 and its related proteins, that is promising given the results in phenotypic assays and
    MeSH term(s) Animals ; Antiprotozoal Agents/chemistry ; Antiprotozoal Agents/pharmacology ; Drug Discovery ; Humans ; Leishmania/drug effects ; Parasitic Sensitivity Tests ; Plasmodium falciparum/drug effects ; Schistosoma mansoni/drug effects ; Sirtuin 2/antagonists & inhibitors ; Sirtuin 2/metabolism ; Trypanosoma/drug effects
    Chemical Substances Antiprotozoal Agents ; Sirtuin 2 (EC 3.5.1.-)
    Language English
    Publishing date 2021-06-30
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't ; Review
    ISSN 1756-8927
    ISSN (online) 1756-8927
    DOI 10.4155/fmc-2021-0091
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article: Ligand and structure-based virtual screening applied to the SARS-CoV-2 main protease: an in silico repurposing study

    Ferraz, Witor Ribeiro / Gomes, Renan Augusto / S Novaes, Andre Luis / Goulart Trossini, Gustavo Henrique

    Future Med Chem

    Abstract: Aim: The identification of drugs for the coronavirus disease-19 pandemic remains urgent. In this manner, drug repurposing is a suitable strategy, saving resources and time normally spent during regular drug discovery frameworks. Essential for viral ... ...

    Abstract Aim: The identification of drugs for the coronavirus disease-19 pandemic remains urgent. In this manner, drug repurposing is a suitable strategy, saving resources and time normally spent during regular drug discovery frameworks. Essential for viral replication, the main protease has been explored as a promising target for the drug discovery process. Materials & methods: Our virtual screening pipeline relies on the known 3D properties of noncovalent ligands and features of crystalized complexes, applying consensus analyses in each step. Results: Two oral (bedaquiline and glibenclamide) and one buccal drug (miconazole) presented 3D similarity to known ligands, reasonable predicted binding modes and micromolar predicted binding affinity values. Conclusion: We identified three approved drugs as promising inhibitors of the main viral protease and suggested design insights for future studies for development of novel selective inhibitors.
    Keywords covid19
    Publisher WHO
    Document type Article
    Note WHO #Covidence: #713324
    Database COVID19

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  6. Article ; Online: Role of a high centrality residue in protein dynamics and thermal stability.

    Medeiros Almeida, Vitor / Chaudhuri, Apala / Cangussu Cardoso, Marcus Vinicius / Matsuyama, Bruno Yasui / Monteiro Ferreira, Gláucio / Goulart Trossini, Gustavo Henrique / Salinas, Roberto Kopke / Loria, J Patrick / Marana, Sandro Roberto

    Journal of structural biology

    2021  Volume 213, Issue 3, Page(s) 107773

    Abstract: Centralities determined from Residue Interaction Networks (RIN) in proteins have been used to predict aspects of their structure and dynamics. Here, we correlate the Eigenvector Centrality ( ... ...

    Abstract Centralities determined from Residue Interaction Networks (RIN) in proteins have been used to predict aspects of their structure and dynamics. Here, we correlate the Eigenvector Centrality (E
    MeSH term(s) Models, Molecular ; Protein Conformation ; Proteins ; Thermotoga maritima/genetics
    Chemical Substances Proteins
    Language English
    Publishing date 2021-07-25
    Publishing country United States
    Document type Journal Article ; Research Support, N.I.H., Extramural ; Research Support, Non-U.S. Gov't
    ZDB-ID 1032718-6
    ISSN 1095-8657 ; 1047-8477
    ISSN (online) 1095-8657
    ISSN 1047-8477
    DOI 10.1016/j.jsb.2021.107773
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: Antiplasmodial activity of sulfonylhydrazones:

    Moura Gatti, Fernando de / Gomes, Renan Augusto / da Fonseca, Amanda Luisa / Cardoso Lima, Elys Juliane / Vital-Fujii, Drielli Gomes / Taranto, Alex Guterres / Pilla Varotti, Fernando de / Goulart Trossini, Gustavo Henrique

    Future medicinal chemistry

    2020  Volume 13, Issue 3, Page(s) 233–250

    Abstract: Malaria is still a life-threatening public health issue, and the upsurge of resistant strains requires continuous generation of active molecules. In this work, 35 sulfonylhydrazone derivatives were synthesized and evaluated ... ...

    Abstract Malaria is still a life-threatening public health issue, and the upsurge of resistant strains requires continuous generation of active molecules. In this work, 35 sulfonylhydrazone derivatives were synthesized and evaluated against
    MeSH term(s) Antimalarials/chemistry ; Antimalarials/pharmacology ; Cell Line ; Cell Survival/drug effects ; Chloroquine/pharmacology ; Chloroquine/therapeutic use ; Drug Resistance/drug effects ; Humans ; Hydrazones/chemistry ; Hydrazones/pharmacology ; Life Cycle Stages/drug effects ; Machine Learning ; Malaria/drug therapy ; Parasitic Sensitivity Tests ; Plasmodium falciparum/drug effects ; Plasmodium falciparum/growth & development ; Quantum Theory ; Structure-Activity Relationship
    Chemical Substances Antimalarials ; Hydrazones ; Chloroquine (886U3H6UFF)
    Language English
    Publishing date 2020-12-09
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ISSN 1756-8927
    ISSN (online) 1756-8927
    DOI 10.4155/fmc-2020-0229
    Database MEDical Literature Analysis and Retrieval System OnLINE

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