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  1. Article: Molecular docking, molecular dynamics simulation, and ADMET analysis of levamisole derivatives against the SARS-CoV-2 main protease (M

    El Khatabi, Khalil / Aanouz, Ilham / Alaqarbeh, Marwa / Ajana, Mohammed Aziz / Lakhlifi, Tahar / Bouachrine, Mohammed

    BioImpacts : BI

    2021  Volume 12, Issue 2, Page(s) 107–113

    Abstract: Introduction: ...

    Abstract Introduction:
    Language English
    Publishing date 2021-10-02
    Publishing country Iran
    Document type Journal Article
    ZDB-ID 2604624-6
    ISSN 2228-5660 ; 2228-5652
    ISSN (online) 2228-5660
    ISSN 2228-5652
    DOI 10.34172/bi.2021.22143
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Moroccan Medicinal plants as inhibitors against SARS-CoV-2 main protease: Computational investigations.

    Aanouz, I / Belhassan, A / El-Khatabi, K / Lakhlifi, T / El-Ldrissi, M / Bouachrine, M

    Journal of biomolecular structure & dynamics

    2020  Volume 39, Issue 8, Page(s) 2971–2979

    Abstract: The new Corona-virus, recently called the severe acute respiratory syndrome Coronavirus (SARS-CoV-2) appears for the first time in China and more precisely in Wuhan (December 2019). This disease can be fatal. Seniors, and people with other medical ... ...

    Abstract The new Corona-virus, recently called the severe acute respiratory syndrome Coronavirus (SARS-CoV-2) appears for the first time in China and more precisely in Wuhan (December 2019). This disease can be fatal. Seniors, and people with other medical conditions (diabetes, heart disease…), may be more vulnerable and become seriously ill. This is why research into drugs to treat this infection remains essential in several research laboratories. Natural herbal remedies have long been the main, if not the only, remedy in the oral tradition for treating illnesses. Modern medicine has known its success thanks to traditional medicine, the effectiveness of which derives from medicinal plants. The objective of this study is to determine if the components of natural origin have an anti-viral effect and which can prevent humans from infection by this coronavirus using the most reliable method is molecular docking, which used to find the interaction between studied molecules and the protein, in our case we based on the inhibitor of Coronavirus (nCoV-2019) main protease. The results of molecular docking showed that among 67 molecules of natural origin, three molecules (Crocin, Digitoxigenin, and β-Eudesmol) are proposed as inhibitors against the coronavirus based on the energy types of interaction between these molecules and studied protein. [Formula: see text] Communicated by Ramaswamy H. SarmaHighlightsDetermine natural compounds that can have an anti-viral effect and which can prevent humans from infection by this coronavirus;Molecular docking to find interaction between the molecules studied and the receptor of COVID-19;The synthesis of these molecules and the evaluation of their
    MeSH term(s) COVID-19 ; Humans ; Molecular Docking Simulation ; Peptide Hydrolases ; Plants, Medicinal ; Protease Inhibitors/pharmacology ; SARS-CoV-2
    Chemical Substances Protease Inhibitors ; Peptide Hydrolases (EC 3.4.-)
    Keywords covid19
    Language English
    Publishing date 2020-05-06
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2020.1758790
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 2093: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (1.OG)
    ab Jg. 2022: Lesesaal (EG)

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  3. Article: Integrated 3D-QSAR, molecular docking, and molecular dynamics simulation studies on 1,2,3-triazole based derivatives for designing new acetylcholinesterase inhibitors.

    El Khatabi, Khalil / Aanouz, Ilham / El-Mernissi, Reda / Singh, Atul Kumar / Ajana, Mohammed Aziz / Lakhlifi, Tahar / Kumar, Shashank / Bouachrine, Mohammed

    Turkish journal of chemistry

    2021  Volume 45, Issue 3, Page(s) 647–660

    Abstract: Alzheimer's disease (AD) is a multifactorial and polygenic disease. It is the most prevalent reason for dementia in the aging population. A dataset of twenty-six 1,2,3-triazole-based derivatives previously synthetized and evaluated for ... ...

    Abstract Alzheimer's disease (AD) is a multifactorial and polygenic disease. It is the most prevalent reason for dementia in the aging population. A dataset of twenty-six 1,2,3-triazole-based derivatives previously synthetized and evaluated for acetylcholinesterase inhibitory activity were subjected to the three-dimensional quantitative structure-activity relationship (3D-QSAR) study. Good predictability was achieved for comparative molecular field analysis (CoMFA) (Q
    Language English
    Publishing date 2021-06-30
    Publishing country Turkey
    Document type Journal Article
    ZDB-ID 2046471-X
    ISSN 1303-6130 ; 1300-0527
    ISSN (online) 1303-6130
    ISSN 1300-0527
    DOI 10.3906/kim-2010-34
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Identification of novel acetylcholinesterase inhibitors through 3D-QSAR, molecular docking, and molecular dynamics simulation targeting Alzheimer's disease.

    El Khatabi, Khalil / El-Mernissi, Reda / Aanouz, Ilham / Ajana, Mohammed Aziz / Lakhlifi, Tahar / Khan, Abbas / Wei, Dong-Qing / Bouachrine, Mohammed

    Journal of molecular modeling

    2021  Volume 27, Issue 10, Page(s) 302

    Abstract: Acetylcholinesterase (AChE) is a potential target for the development of small molecules as inhibitors for the therapy of Alzheimer's disease (AD). To design highly active acetylcholinesterase inhibitors, a three-dimensional quantitative structure- ... ...

    Abstract Acetylcholinesterase (AChE) is a potential target for the development of small molecules as inhibitors for the therapy of Alzheimer's disease (AD). To design highly active acetylcholinesterase inhibitors, a three-dimensional quantitative structure-activity relationship (3D-QSAR) approach was performed on a series of N-benzylpyrrolidine derivatives previously evaluated for acetylcholinesterase inhibitory activity. The developed two models, CoMFA and CoMSIA, were statistically validated, and good predictability was achieved for both models. The information generated from 3D-QSAR contour maps may provide a better understanding of the structural features required for acetylcholinesterase inhibition and help to design new potential anti-acetylcholinesterase molecules. Consequently, six novel acetylcholinesterase inhibitors were designed, among which compound A1 with the highest predicted activity was subjected to detailed molecular docking and compared to the most active compound. Extra-precision molecular dynamics (MD) simulation of 50 ns and binding free energy calculations using MM-GBSA were performed for the selected compounds to validate the stability. These results may afford important structural insights needed to identify novel acetylcholinesterase inhibitors and other promising strategies in drug discovery.
    MeSH term(s) Alzheimer Disease/drug therapy ; Cholinesterase Inhibitors/chemistry ; Cholinesterase Inhibitors/pharmacology ; Humans ; Hydrogen Bonding ; Hydrophobic and Hydrophilic Interactions ; Ligands ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Pyrrolidines/chemistry ; Quantitative Structure-Activity Relationship ; Random Allocation
    Chemical Substances Cholinesterase Inhibitors ; Ligands ; Pyrrolidines ; pyrrolidine (LJU5627FYV)
    Language English
    Publishing date 2021-09-28
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 1284729-X
    ISSN 0948-5023 ; 1610-2940
    ISSN (online) 0948-5023
    ISSN 1610-2940
    DOI 10.1007/s00894-021-04928-5
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article: Moroccan Medicinal plants as inhibitors against SARS-CoV-2 main protease: Computational investigations

    Aanouz, I / Belhassan, A / El-Khatabi, K / Lakhlifi, T / El-Ldrissi, M / Bouachrine, M

    J Biomol Struct Dyn

    Abstract: The new Corona-virus, recently called the severe acute respiratory syndrome Coronavirus (SARS-CoV-2) appears for the first time in China and more precisely in Wuhan (December 2019). This disease can be fatal. Seniors, and people with other medical ... ...

    Abstract The new Corona-virus, recently called the severe acute respiratory syndrome Coronavirus (SARS-CoV-2) appears for the first time in China and more precisely in Wuhan (December 2019). This disease can be fatal. Seniors, and people with other medical conditions (diabetes, heart disease ), may be more vulnerable and become seriously ill. This is why research into drugs to treat this infection remains essential in several research laboratories. Natural herbal remedies have long been the main, if not the only, remedy in the oral tradition for treating illnesses. Modern medicine has known its success thanks to traditional medicine, the effectiveness of which derives from medicinal plants. The objective of this study is to determine if the components of natural origin have an anti-viral effect and which can prevent humans from infection by this coronavirus using the most reliable method is molecular docking, which used to find the interaction between studied molecules and the protein, in our case we based on the inhibitor of Coronavirus (nCoV-2019) main protease. The results of molecular docking showed that among 67 molecules of natural origin, three molecules (Crocin, Digitoxigenin, and ß-Eudesmol) are proposed as inhibitors against the coronavirus based on the energy types of interaction between these molecules and studied protein. [Formula: see text]Communicated by Ramaswamy H. SarmaHighlightsDetermine natural compounds that can have an anti-viral effect and which can prevent humans from infection by this coronavirus;Molecular docking to find interaction between the molecules studied and the receptor of COVID-19;The synthesis of these molecules and the evaluation of their in vitro activity against SARS-Cov-2 could be interesting.
    Keywords covid19
    Publisher WHO
    Document type Article
    Note WHO #Covidence: #88459
    Database COVID19

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  6. Article ; Online: Moroccan Medicinal plants as inhibitors against SARS-CoV-2 main protease

    Aanouz, I. / Belhassan, A. / El-Khatabi, K. / Lakhlifi, T. / El-ldrissi, M. / Bouachrine, M.

    Journal of Biomolecular Structure and Dynamics

    Computational investigations

    2020  , Page(s) 1–9

    Keywords Molecular Biology ; Structural Biology ; General Medicine ; covid19
    Language English
    Publisher Informa UK Limited
    Publishing country uk
    Document type Article ; Online
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2020.1758790
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 2093: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (1.OG)
    ab Jg. 2022: Lesesaal (EG)

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