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  1. Article ; Online: High-throughput virtual screening approach of natural compounds as target inhibitors of plasmepsin-II.

    En-Nahli, Fatima / Baammi, Soukayna / Hajji, Halima / Alaqarbeh, Marwa / Lakhlifi, Tahar / Bouachrine, Mohammed

    Journal of biomolecular structure & dynamics

    2022  Volume 41, Issue 19, Page(s) 10070–10080

    Abstract: Plasmepsin II is a key enzyme in the life cycle of ... ...

    Abstract Plasmepsin II is a key enzyme in the life cycle of the
    MeSH term(s) Antimalarials/chemistry ; Molecular Dynamics Simulation ; Quinolines ; Molecular Docking Simulation
    Chemical Substances plasmepsin II (EC 3.4.23.39) ; plasmepsin (EC 3.4.23.38) ; Antimalarials ; Quinolines
    Language English
    Publishing date 2022-12-05
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2022.2152871
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article: Assessment of effective imidazole derivatives against SARS-CoV-2 main protease through computational approach

    Belhassan, Assia / En-nahli, Fatima / Zaki, Hanane / Lakhlifi, Tahar / Bouachrine, Mohammed

    Life sciences. 2020 Dec. 01, v. 262

    2020  

    Abstract: Because of the fast increase in deaths due to Corona Viral Infection in majority region in the world, the detection of drugs potent of this infection is a major need. With this idea, docking study was executed on eighteen imidazole derivatives based on 7- ...

    Abstract Because of the fast increase in deaths due to Corona Viral Infection in majority region in the world, the detection of drugs potent of this infection is a major need. With this idea, docking study was executed on eighteen imidazole derivatives based on 7-chloro-4-aminoquinoline against novel Coronavirus (SARS-CoV-2).In this study, we carried out a docking study of these molecules in the active site of SARS-CoV-2 main protease. The result indicate that Molecules N° 3, 7 and 14 have more binding energy with SARS-CoV-2 main protease recently crystallized (pdb code 6LU7) in comparison with the other imidazole derivatives and the two drug; Chloroquine and hydroxychloroquine. Because of the best energy of interaction, these three molecules could have the most potential antiviral treatment of COVID-19 than the other studied compounds. The structures with best affinity in the binding site of the protease have more than 3 cycles and electronegative atoms in the structure. This may increase the binding affinity of these molecules because of formation of π-bonds, halogen interactions and/or Hydrogen bond interactions between compounds and the enzyme. So, compounds with more cycles and electronegative atoms could have a potent inhibition of SARS-CoV-2 main protease.
    Keywords Severe acute respiratory syndrome coronavirus 2 ; active sites ; chloroquine ; energy ; halogens ; hydrogen bonding ; imidazole ; proteinases
    Language English
    Dates of publication 2020-1201
    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.2020.118469
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  3. Article ; Online: Assessment of asthma treatment against SARS CoV-2 by using a computer approach

    Hajji Halima / El Khatabi Khalil / Zaki Hanane / En-nahli Fatima / Hajji Lhossain / Lakhlifi Tahar / Ajana Mohammed Aziz / Bouachrine Mohammed

    E3S Web of Conferences, Vol 319, p

    2021  Volume 01024

    Abstract: The disease caused by the coronavirus is called COVID-19. The degree of infection varies from one person to another. According to the data collected to date, people with asthma and obesity are over-represented among adults hospitalized for COVID-19. The ... ...

    Abstract The disease caused by the coronavirus is called COVID-19. The degree of infection varies from one person to another. According to the data collected to date, people with asthma and obesity are over-represented among adults hospitalized for COVID-19. The reason is very simple: COVID-19 is a disease that particularly attacks the respiratory system, including the lungs. This pandemic has led us to return to plants. Modern medicine has found its success thanks to traditional medicine, the effectiveness of which comes from medicinal plants. Currently, in China, many people believe in the miraculous power of plants, boosting their immunity to protect against asthma. Therefore, this work aimed to study components of natural origin that have an anti-asthma effect that can be considered as the panacea against Covid-19, by using the most important method, which is molecular docking. In this research, we performed a molecular docking study on molecules naturally occurring molecules based on the recently crystallized SARS CoV-2 protein (pdb code 7C6S). ADMET prediction was performed for the selected inhibitors. The results of molecular docking and ADMET prediction support the potential of the five selected molecules to be further developed as novel inhibitors for the treatment of SARS CoV-2.
    Keywords Environmental sciences ; GE1-350
    Language English
    Publishing date 2021-01-01T00:00:00Z
    Publisher EDP Sciences
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  4. Article ; Online: Assessment of effective imidazole derivatives against SARS-CoV-2 main protease through computational approach.

    Belhassan, Assia / En-Nahli, Fatima / Zaki, Hanane / Lakhlifi, Tahar / Bouachrine, Mohammed

    Life sciences

    2020  Volume 262, Page(s) 118469

    Abstract: Because of the fast increase in deaths due to Corona Viral Infection in majority region in the world, the detection of drugs potent of this infection is a major need. With this idea, docking study was executed on eighteen imidazole derivatives based on 7- ...

    Abstract Because of the fast increase in deaths due to Corona Viral Infection in majority region in the world, the detection of drugs potent of this infection is a major need. With this idea, docking study was executed on eighteen imidazole derivatives based on 7-chloro-4-aminoquinoline against novel Coronavirus (SARS-CoV-2). In this study, we carried out a docking study of these molecules in the active site of SARS-CoV-2 main protease. The result indicate that Molecules N° 3, 7 and 14 have more binding energy with SARS-CoV-2 main protease recently crystallized (pdb code 6LU7) in comparison with the other imidazole derivatives and the two drug; Chloroquine and hydroxychloroquine. Because of the best energy of interaction, these three molecules could have the most potential antiviral treatment of COVID-19 than the other studied compounds. The structures with best affinity in the binding site of the protease have more than 3 cycles and electronegative atoms in the structure. This may increase the binding affinity of these molecules because of formation of π-bonds, halogen interactions and/or Hydrogen bond interactions between compounds and the enzyme. So, compounds with more cycles and electronegative atoms could have a potent inhibition of SARS-CoV-2 main protease.
    MeSH term(s) Aminoquinolines/pharmacology ; Binding Sites/drug effects ; COVID-19/drug therapy ; Chloroquine/pharmacology ; Coronavirus 3C Proteases/antagonists & inhibitors ; Hydroxychloroquine/pharmacology ; Imidazoles/chemistry ; Imidazoles/pharmacology ; Molecular Docking Simulation ; Molecular Structure ; Pandemics ; Protease Inhibitors/pharmacology ; SARS-CoV-2/drug effects ; SARS-CoV-2/enzymology
    Chemical Substances Aminoquinolines ; Imidazoles ; Protease Inhibitors ; 7-chloro-4-aminoquinoline (1198-40-9) ; Hydroxychloroquine (4QWG6N8QKH) ; Chloroquine (886U3H6UFF) ; Coronavirus 3C Proteases (EC 3.4.22.28)
    Keywords covid19
    Language English
    Publishing date 2020-09-18
    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.2020.118469
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

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  5. Article ; Online: Assessment of effective imidazole derivatives against SARS-CoV-2 main protease through computational approach

    Belhassan, Assia / En-nahli, Fatima / Zaki, Hanane / Lakhlifi, Tahar / Bouachrine, Mohammed

    Life Sciences

    2020  Volume 262, Page(s) 118469

    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.2020.118469
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  6. Article: Prediction of potential inhibitors of SARS-CoV-2 using 3D-QSAR, molecular docking modeling and ADMET properties.

    Khaldan, Ayoub / Bouamrane, Soukaina / En-Nahli, Fatima / El-Mernissi, Reda / El Khatabi, Khalil / Hmamouchi, Rachid / Maghat, Hamid / Ajana, Mohammed Aziz / Sbai, Abdelouahid / Bouachrine, Mohammed / Lakhlifi, Tahar

    Heliyon

    2021  Volume 7, Issue 3, Page(s) e06603

    Abstract: Coronavirus (COVID-19), an enveloped RNA virus, primarily affects human beings. It has been deemed by the World Health Organization (WHO) as a pandemic. For this reason, COVID-19 has become one of the most lethal viruses which the modern world has ever ... ...

    Abstract Coronavirus (COVID-19), an enveloped RNA virus, primarily affects human beings. It has been deemed by the World Health Organization (WHO) as a pandemic. For this reason, COVID-19 has become one of the most lethal viruses which the modern world has ever witnessed although some established pharmaceutical companies allege that they have come up with a remedy for COVID-19. To that end, a set of carboxamides sulfonamide derivatives has been under study using 3D-QSAR approach. CoMFA and CoMSIA are one of the most cardinal techniques used in molecular modeling to mold a worthwhile 3D-QSAR model. The expected predictability has been achieved using the CoMFA model (Q
    Language English
    Publishing date 2021-03-26
    Publishing country England
    Document type Journal Article
    ZDB-ID 2835763-2
    ISSN 2405-8440
    ISSN 2405-8440
    DOI 10.1016/j.heliyon.2021.e06603
    Database MEDical Literature Analysis and Retrieval System OnLINE

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