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  1. Article ; Online: In Silico Design of New Dual Inhibitors of SARS-CoV-2 M

    Bono, Alessia / Lauria, Antonino / La Monica, Gabriele / Alamia, Federica / Mingoia, Francesco / Martorana, Annamaria

    International journal of molecular sciences

    2023  Volume 24, Issue 9

    Abstract: The viral main protease is one of the most attractive targets among all key enzymes involved in the life cycle of SARS-CoV-2. Considering its mechanism of action, both the catalytic and dimerization regions could represent crucial sites for modulating ... ...

    Abstract The viral main protease is one of the most attractive targets among all key enzymes involved in the life cycle of SARS-CoV-2. Considering its mechanism of action, both the catalytic and dimerization regions could represent crucial sites for modulating its activity. Dual-binding the SARS-CoV-2 main protease inhibitors could arrest the replication process of the virus by simultaneously preventing dimerization and proteolytic activity. To this aim, in the present work, we identified two series' of small molecules with a significant affinity for SARS-CoV-2 M
    MeSH term(s) Humans ; SARS-CoV-2/metabolism ; COVID-19 ; Antiviral Agents/chemistry ; Ligands ; Protease Inhibitors/chemistry ; Molecular Docking Simulation ; Molecular Dynamics Simulation
    Chemical Substances Antiviral Agents ; Ligands ; Protease Inhibitors
    Language English
    Publishing date 2023-05-06
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2019364-6
    ISSN 1422-0067 ; 1422-0067 ; 1661-6596
    ISSN (online) 1422-0067
    ISSN 1422-0067 ; 1661-6596
    DOI 10.3390/ijms24098377
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Design and Synthesis of Novel Thieno[3,2-

    La Monica, Gabriele / Pizzolanti, Giuseppe / Baiamonte, Concetta / Bono, Alessia / Alamia, Federica / Mingoia, Francesco / Lauria, Antonino / Martorana, Annamaria

    ACS omega

    2023  Volume 8, Issue 38, Page(s) 34640–34649

    Abstract: RET kinase gain-of-function mutations represent the main cause of the high aggressiveness and invasiveness of medullary thyroid cancer (MTC). The selective inhibition of the RET kinase is a suitable strategy for the treatment of this endocrine neoplasia. ...

    Abstract RET kinase gain-of-function mutations represent the main cause of the high aggressiveness and invasiveness of medullary thyroid cancer (MTC). The selective inhibition of the RET kinase is a suitable strategy for the treatment of this endocrine neoplasia. Herein, we performed an innovative ligand-based virtual screening protocol using the DRUDIT
    Language English
    Publishing date 2023-09-11
    Publishing country United States
    Document type Journal Article
    ISSN 2470-1343
    ISSN (online) 2470-1343
    DOI 10.1021/acsomega.3c03578
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Correction to "Design and Synthesis of Novel Thieno[3,2-

    La Monica, Gabriele / Pizzolanti, Giuseppe / Baiamonte, Concetta / Bono, Alessia / Alamia, Federica / Mingoia, Francesco / Lauria, Antonino / Martorana, Annamaria

    ACS omega

    2023  Volume 8, Issue 50, Page(s) 48582

    Abstract: This corrects the article DOI: 10.1021/acsomega.3c03578.]. ...

    Abstract [This corrects the article DOI: 10.1021/acsomega.3c03578.].
    Language English
    Publishing date 2023-12-06
    Publishing country United States
    Document type Published Erratum
    ISSN 2470-1343
    ISSN (online) 2470-1343
    DOI 10.1021/acsomega.3c08743
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: In Silico Mixed Ligand/Structure-Based Design of New CDK-1/PARP-1 Dual Inhibitors as Anti-Breast Cancer Agents.

    Bono, Alessia / La Monica, Gabriele / Alamia, Federica / Mingoia, Francesco / Gentile, Carla / Peri, Daniele / Lauria, Antonino / Martorana, Annamaria

    International journal of molecular sciences

    2023  Volume 24, Issue 18

    Abstract: CDK-1 and PARP-1 play crucial roles in breast cancer progression. Compounds acting as CDK-1 and/or PARP-1 inhibitors can induct cell death in breast cancer with a selective synthetic lethality mechanism. A mixed treatment by means of CDK-1 and PARP-1 ... ...

    Abstract CDK-1 and PARP-1 play crucial roles in breast cancer progression. Compounds acting as CDK-1 and/or PARP-1 inhibitors can induct cell death in breast cancer with a selective synthetic lethality mechanism. A mixed treatment by means of CDK-1 and PARP-1 inhibitors resulted in radical breast cancer cell growth reduction. Inhibitors with a dual target mechanism of action could arrest cancer progression by simultaneously blocking the DNA repair mechanism and cell cycle, resulting in advantageous monotherapy. To this aim, in the present work, we identified compound
    MeSH term(s) Poly(ADP-ribose) Polymerase Inhibitors/pharmacology ; Ligands ; Antineoplastic Agents/pharmacology ; Mammaplasty ; Cell Cycle ; Neoplasms
    Chemical Substances Poly(ADP-ribose) Polymerase Inhibitors ; Ligands ; Antineoplastic Agents
    Language English
    Publishing date 2023-09-06
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2019364-6
    ISSN 1422-0067 ; 1422-0067 ; 1661-6596
    ISSN (online) 1422-0067
    ISSN 1422-0067 ; 1661-6596
    DOI 10.3390/ijms241813769
    Database MEDical Literature Analysis and Retrieval System OnLINE

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