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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: 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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  3. Article ; Online: Novel

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

    Journal of biomolecular structure & dynamics

    2022  Volume 41, Issue 17, Page(s) 8402–8416

    Abstract: This research aims to screen out the effective bioactive compounds from Coriander ( ...

    Abstract This research aims to screen out the effective bioactive compounds from Coriander (
    Language English
    Publishing date 2022-10-20
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2022.2134210
    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:
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  4. 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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  5. 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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  6. 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 / K̲h̲ān, ʻAbbās / Wei, Dongqing / Bouachrine, Mohammed

    J Mol Model 2021, v. 27, p. 302

    2021  , 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.
    Keywords Gibbs free energy ; acetylcholinesterase ; active ingredients ; drugs ; models ; molecular dynamics ; quantitative structure-activity relationships ; therapeutics
    Language English
    Dates of publication 2021-10
    Size p. 302
    Publishing place Springer Berlin Heidelberg
    Document type Article ; Online
    ZDB-ID 1284729-X
    ISSN 0948-5023 ; 1610-2940
    ISSN (online) 0948-5023
    ISSN 1610-2940
    DOI 10.1007/s00894-021-04928-5
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  7. 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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