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  1. Article ; Online: Virtual screening, ADME/Tox predictions and the drug repurposing concept for future use of old drugs against the COVID-19.

    Hage-Melim, Lorane Izabel da Silva / Federico, Leonardo Bruno / de Oliveira, Nayana Keyla Seabra / Francisco, Viviane Cristina Cardoso / Correia, Lenir Cabral / de Lima, Henrique Barros / Gomes, Suzane Quintana / Barcelos, Mariana Pegrucci / Francischini, Isaque Antônio Galindo / da Silva, Carlos Henrique Tomich de Paula

    Life sciences

    2020  Volume 256, Page(s) 117963

    Abstract: ... called COVID-19. Structures of the main protease of SARS-CoV-2 (M ...

    Abstract The new Coronavirus (SARS-CoV-2) is the cause of a serious infection in the respiratory tract called COVID-19. Structures of the main protease of SARS-CoV-2 (M
    MeSH term(s) Antiviral Agents/adverse effects ; Antiviral Agents/pharmacokinetics ; Antiviral Agents/pharmacology ; Betacoronavirus/drug effects ; Betacoronavirus/isolation & purification ; COVID-19 ; Computer Simulation ; Coronavirus Infections/drug therapy ; Coronavirus Infections/virology ; Drug Design ; Drug Development ; Drug Repositioning ; Humans ; Molecular Docking Simulation ; Pandemics ; Pneumonia, Viral/drug therapy ; Pneumonia, Viral/virology ; Pyrazoles/pharmacology ; Pyridones/pharmacology ; SARS-CoV-2 ; COVID-19 Drug Treatment
    Chemical Substances Antiviral Agents ; Pyrazoles ; Pyridones ; apixaban (3Z9Y7UWC1J)
    Keywords covid19
    Language English
    Publishing date 2020-06-11
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 3378-9
    ISSN 1879-0631 ; 0024-3205
    ISSN (online) 1879-0631
    ISSN 0024-3205
    DOI 10.1016/j.lfs.2020.117963
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Virtual screening, ADME/Tox predictions and the drug repurposing concept for future use of old drugs against the COVID-19

    Hage-Melim, Lorane Izabel da Silva / Federico, Leonardo Bruno / de Oliveira, Nayana Keyla Seabra / Francisco, Viviane Cristina Cardoso / Correia, Lenir Cabral / de Lima, Henrique Barros / Gomes, Suzane Quintana / Barcelos, Mariana Pegrucci / Francischini, Isaque Antônio Galindo / da Silva, Carlos Henrique Tomich de Paula

    Life Sciences

    2020  Volume 256, Page(s) 117963

    Keywords General Pharmacology, Toxicology and Pharmaceutics ; General Biochemistry, Genetics and Molecular Biology ; General Medicine ; covid19
    Language English
    Publisher Elsevier BV
    Publishing country us
    Document type Article ; Online
    ZDB-ID 3378-9
    ISSN 1879-0631 ; 0024-3205
    ISSN (online) 1879-0631
    ISSN 0024-3205
    DOI 10.1016/j.lfs.2020.117963
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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    In stock of ZB MED Cologne/Königswinter

    Uc I Zs.368: Show issues Location:
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  3. Article: Virtual screening, ADME/Tox predictions and the drug repurposing concept for future use of old drugs against the COVID-19

    Hage-Melim, Lorane Izabel da Silva / Federico, Leonardo Bruno / de Oliveira, Nayana Keyla Seabra / Francisco, Viviane Cristina Cardoso / Correia, Lenir Cabral / de Lima, Henrique Barros / Gomes, Suzane Quintana / Barcelos, Mariana Pegrucci / Francischini, Isaque Antônio Galindo / da Silva, Carlos Henrique Tomich de Paula

    Life Sci

    Abstract: ... drugs approved by FDA and we have found and indicated Apixaban as a potential drug for future treatment of COVID ... investigated for treatment of COVID-19. After proposing and analyzing the interaction modes of these compounds, we submitted ... compounds, which followed to subsequent studies of pharmacokinetic and toxicity predictions. After ...

    Abstract The new Coronavirus (SARS-CoV-2) is the cause of a serious infection in the respiratory tract called COVID-19. Structures of the main protease of SARS-CoV-2 (Mpro), responsible for the replication of the virus, have been solved and quickly made available, thus allowing the design of compounds that could interact with this protease and thus to prevent the progression of the disease by avoiding the viral peptide to be cleaved, so that smaller viral proteins can be released into the host's plasma. These structural data are extremely important for in silico design and development of compounds as well, being possible to quick and effectively identify potential inhibitors addressed to such enzyme's structure. Therefore, in order to identify potential inhibitors for Mpro, we used virtual screening approaches based with the structure of the enzyme and two compounds libraries, targeted to SARS-CoV-2, containing compounds with predicted activity against Mpro. In this way, we selected, through docking studies, the 100 top-ranked compounds, which followed to subsequent studies of pharmacokinetic and toxicity predictions. After all the simulations and predictions here performed, we obtained 10 top-ranked compounds that were again in silico analyzed inside the Mpro catalytic site, together some drugs that are being currently investigated for treatment of COVID-19. After proposing and analyzing the interaction modes of these compounds, we submitted one molecule then selected as template to a 2D similarity study in a database containing drugs approved by FDA and we have found and indicated Apixaban as a potential drug for future treatment of COVID-19.
    Keywords covid19
    Publisher WHO
    Document type Article
    Note WHO #Covidence: #593278
    Database COVID19

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  4. Article: Virtual screening, ADME/Tox predictions and the drug repurposing concept for future use of old drugs against the COVID-19

    Hage-Melim, Lorane Izabel da Silva / Federico, Leonardo Bruno / de Oliveira, Nayana Keyla Seabra / Francisco, Viviane Cristina Cardoso / Correia, Lenir Cabral / de Lima, Henrique Barros / Gomes, Suzane Quintana / Barcelos, Mariana Pegrucci / Francischini, Isaque Antônio Galindo / da Silva, Carlos Henrique Tomich de Paula

    Life sciences. 2020 Sept. 01, v. 256

    2020  

    Abstract: ... drugs approved by FDA and we have found and indicated Apixaban as a potential drug for future treatment of COVID ... investigated for treatment of COVID-19. After proposing and analyzing the interaction modes of these compounds, we submitted ... compounds, which followed to subsequent studies of pharmacokinetic and toxicity predictions. After ...

    Abstract The new Coronavirus (SARS-CoV-2) is the cause of a serious infection in the respiratory tract called COVID-19. Structures of the main protease of SARS-CoV-2 (Mᵖʳᵒ), responsible for the replication of the virus, have been solved and quickly made available, thus allowing the design of compounds that could interact with this protease and thus to prevent the progression of the disease by avoiding the viral peptide to be cleaved, so that smaller viral proteins can be released into the host's plasma. These structural data are extremely important for in silico design and development of compounds as well, being possible to quick and effectively identify potential inhibitors addressed to such enzyme's structure. Therefore, in order to identify potential inhibitors for Mᵖʳᵒ, we used virtual screening approaches based with the structure of the enzyme and two compounds libraries, targeted to SARS-CoV-2, containing compounds with predicted activity against Mᵖʳᵒ. In this way, we selected, through docking studies, the 100 top-ranked compounds, which followed to subsequent studies of pharmacokinetic and toxicity predictions. After all the simulations and predictions here performed, we obtained 10 top-ranked compounds that were again in silico analyzed inside the Mᵖʳᵒ catalytic site, together some drugs that are being currently investigated for treatment of COVID-19. After proposing and analyzing the interaction modes of these compounds, we submitted one molecule then selected as template to a 2D similarity study in a database containing drugs approved by FDA and we have found and indicated Apixaban as a potential drug for future treatment of COVID-19.
    Keywords COVID-19 infection ; Severe acute respiratory syndrome coronavirus 2 ; active sites ; computer simulation ; disease progression ; drugs ; peptides ; pharmacokinetics ; proteinases ; respiratory system ; toxicity ; viruses
    Language English
    Dates of publication 2020-0901
    Publishing place Elsevier Inc.
    Document type Article
    Note NAL-light
    ZDB-ID 3378-9
    ISSN 1879-0631 ; 0024-3205
    ISSN (online) 1879-0631
    ISSN 0024-3205
    DOI 10.1016/j.lfs.2020.117963
    Database NAL-Catalogue (AGRICOLA)

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    In stock of ZB MED Bonn / Germany

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