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  1. 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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  2. 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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