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  1. Article ; Online: 3D-QSAR, molecular docking, simulation dynamic and ADMET studies on new quinolines derivatives against colorectal carcinoma activity.

    El-Mernissi, Reda / Khaldan, Ayoub / Bouamrane, Soukaina / Rehman, Hafiz Muzzammel / Alaqarbeh, Marwa / Ajana, Mohammed Aziz / Lakhlifi, Tahar / Bouachrine, Mohammed

    Journal of biomolecular structure & dynamics

    2023  Volume 42, Issue 7, Page(s) 3682–3699

    Abstract: Cancer is the uncontrolled spread of abnormal cells that results in abnormal tissue growth in the affected organ. One of the most important organs is exposed to the growth of colon cancer cells, which start in the large intestine (colon) or the rectum. ... ...

    Abstract Cancer is the uncontrolled spread of abnormal cells that results in abnormal tissue growth in the affected organ. One of the most important organs is exposed to the growth of colon cancer cells, which start in the large intestine (colon) or the rectum. Several therapeutic protocols were used to treat different kinds of cancer. Recently, several studies have targeted tubulin and microtubules due to their remarkable prefoliation. Also, recent research shows that quinoline compounds have significant efficacy against human colorectal cancer. So, the present work investigated the potential of thirty quinoline compounds as tubulin inhibitors using computational methods. A 3D-QSAR approach using two contours (CoMFA and CoMSIA), molecular docking simulation to determine the binding type of the complexes (ligand-receptor), molecular dynamics simulation and identifying pharmacokinetic characteristics were used to design molecules. For all compounds designed (T1-5), molecular docking was used to compare the stability by type of binding. The ADMET has been utilized for molecules with good stability in molecular docking (T1-3); these compounds have good medicinal characteristics. Furthermore, a molecular dynamics simulation (MD) at 100 ns was performed to confirm the stability of the T1-3 compounds; the molecules (T1-3) remained the most stable throughout the simulation. The compounds T1, T2 and T3 are the best-designed drugs for colorectal carcinoma treatments.Communicated by Ramaswamy H. Sarma.
    MeSH term(s) Humans ; Molecular Docking Simulation ; Quantitative Structure-Activity Relationship ; Molecular Dynamics Simulation ; Quinolines/pharmacology ; Quinolines/chemistry ; Colorectal Neoplasms/drug therapy
    Chemical Substances Quinolines
    Language English
    Publishing date 2023-05-25
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2023.2214233
    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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  2. 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

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  3. Article ; Online: Chemical composition, antioxidant/antibacterial activities and ADMET study of the essential oil isolated from the aerial parts of Ziziphora hispanica grown in Morocco

    Cherrate, Mustapha / EL-Mernissi, Reda / Bouymajane, Aziz / Filali, Fouzia Rhazi / Trovato, Emanuela / Echchgadda, Ghizlane / Maissour, Abdellah / Ajana, Mohammed Aziz / Dugo, Paola / Cacciola, Francesco / Mondello, Luigi / Makroum, Kacem

    Journal of Essential Oil Research. 2023 Mar. 04, v. 35, no. 2 p.128-135

    2023  

    Abstract: The present study aimed to characterize the chemical composition and evaluate the antioxidant and antibacterial activities along with the absorption, distribution, metabolism, excretion, toxicity (ADMET) study of the essential oil of Ziziphora hispanica ( ...

    Abstract The present study aimed to characterize the chemical composition and evaluate the antioxidant and antibacterial activities along with the absorption, distribution, metabolism, excretion, toxicity (ADMET) study of the essential oil of Ziziphora hispanica (ZH-EO), collected from the Middle Atlas of Morocco (Boulmane). Results showed that a total of 119 volatile components, characterized by GC-FID and GC-MS analysis, which represents the 88.7% of the total of ZH-EO. ZH-EO displayed a bactericidal effect against Listeria monocytogenes, Pseudomonas aeruginosa and Enterococcus faecalis, and a bacteriostatic effect against Staphylococcus aureus. Furthermore, ZH-EO exhibited strong antioxidant activity against DPPH radical (IC₅₀ = 1.3 mg/mL). The ADMET prediction showed good pharmacokinetic properties of the tested components. The findings obtained from this study suggest that Ziziphora hispanica essential oil could represent a source of bioactive molecules with antioxidant and antibacterial potential in the prevention against diseases related to oxidative stress and pathogenic bacteria.
    Keywords Enterococcus faecalis ; Listeria monocytogenes ; Pseudomonas aeruginosa ; Staphylococcus aureus ; Ziziphora hispanica ; absorption ; antibacterial properties ; antioxidant activity ; antioxidants ; chemical composition ; essential oils ; excretion ; oxidative stress ; pharmacokinetics ; prediction ; research ; toxicity ; Morocco ; essential oil ; antioxidant ; antibacterial ; ADMET
    Language English
    Dates of publication 2023-0304
    Size p. 128-135.
    Publishing place Taylor & Francis
    Document type Article ; Online
    ZDB-ID 2197652-1
    ISSN 2163-8152 ; 1041-2905
    ISSN (online) 2163-8152
    ISSN 1041-2905
    DOI 10.1080/10412905.2023.2170483
    Database NAL-Catalogue (AGRICOLA)

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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
    Database NAL-Catalogue (AGRICOLA)

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  7. Article ; Online: In silico identification of 1,2,4-triazoles as potential Candida Albicans inhibitors using 3D-QSAR, molecular docking, molecular dynamics simulations, and ADMET profiling.

    Bouamrane, Soukaina / Khaldan, Ayoub / Hajji, Halima / El-Mernissi, Reda / Alaqarbeh, Marwa / Alsakhen, Nada / Maghat, Hamid / Ajana, Mohammed Aziz / Sbai, Abdelouahid / Bouachrine, Mohammed / Lakhlifi, Tahar

    Molecular diversity

    2022  Volume 27, Issue 5, Page(s) 2111–2132

    Abstract: Fluconazole and Voriconazole are individual antifungal inhibitors broadly adopted for treating fungal infections, including Candida Albicans. Unfortunately, these medicines clinically used have significant side effects. Consequently, the improvement of ... ...

    Abstract Fluconazole and Voriconazole are individual antifungal inhibitors broadly adopted for treating fungal infections, including Candida Albicans. Unfortunately, these medicines clinically used have significant side effects. Consequently, the improvement of safer and better therapy became more indispensable. In this study, a set of 27 1,2,4-triazole compounds have been tested as potential Candida Albicans inhibitors by using different theoretical methods. The created comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) contour maps significantly impacted the development of novel Candida Albicans inhibitors with valuable activities. The mode of interactions between the 1,2,4-triazole inhibitors and the targeted receptor was studied by molecular docking simulation. The proposed new molecule P1 showed satisfied stability in the active pocket of the targeted receptor compared to the more active molecule in the dataset compared to Fluconazole medication. Meanwhile, the binding energy obtained by molecular docking for molecule P1 is - 9.3 kcal/mol compared with - 6.7 kcal/mol for Fluconazole medication. Also, MM/GBSA value obtained by molecular dynamics simulations at 100 ns for molecule P1 is - 33.34 kcal/mol compared with - 15.85 kcal/mol for Fluconazole medication. In addition, molecule P1 showed good oral bioavailability and was non-toxic according to ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties. Therefore, the results indicated compound P1 might be a future inhibitor of Candida Albicans infection.
    MeSH term(s) Molecular Dynamics Simulation ; Molecular Docking Simulation ; Triazoles/pharmacology ; Candida albicans ; Fluconazole/pharmacology ; Quantitative Structure-Activity Relationship
    Chemical Substances Triazoles ; Fluconazole (8VZV102JFY)
    Language English
    Publishing date 2022-10-14
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 1376507-3
    ISSN 1573-501X ; 1381-1991
    ISSN (online) 1573-501X
    ISSN 1381-1991
    DOI 10.1007/s11030-022-10546-x
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 4946: Show issues Location:
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  8. 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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