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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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    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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  2. Article ; Online: Computational approach investigation bioactive molecules from Saussurea Costus plant as SARS-CoV-2 main protease inhibitors using reverse docking, molecular dynamics simulation, and pharmacokinetic ADMET parameters.

    Hajji, Halima / Alaqarbeh, Marwa / Lakhlifi, Tahar / Ajana, Mohammed Aziz / Alsakhen, Nada / Bouachrine, Mohammed

    Computers in biology and medicine

    2022  Volume 150, Page(s) 106209

    Abstract: SARS-COV-2 virus causes (COVID-19) disease; it has become a global pandemic since 2019 and has negatively affected all aspects of human life. Scientists have made great efforts to find a reliable cure, vaccine, or treatment for this emerging disease. ... ...

    Abstract SARS-COV-2 virus causes (COVID-19) disease; it has become a global pandemic since 2019 and has negatively affected all aspects of human life. Scientists have made great efforts to find a reliable cure, vaccine, or treatment for this emerging disease. Efforts have been directed towards using medicinal plants as alternative medicines, as the active chemical compounds in them have been discovered as potential antiviral or anti-inflammatory agents. In this research, the potential of Saussurea costus (S. Costus) or QUST Al Hindi chemical consistent as potential antiviral agents was investigated by using computational methods such as Reverse Docking, ADMET, and Molecular Dynamics with different proteases COVID-19 such as PDB: 2GZ9; 6LU7; 7AOL, 6Y2E, 6Y84. The results of Reverse Docking the complex between 6LU7 proteases and Cynaropicrin compound being the best complex, as the same result, is achieved by molecular dynamics. Also, the toxicity testing result from ADMET method proved that the complex is the least toxic and the safest possible drug. In addition, 6LU7-Cynaropicrin complex obeyed Lipinski rule; it formed ≤5 H-bond donors and ≤10 H bond acceptors, MW < 500 Daltons, and octanol/water partition coefficient <5.
    MeSH term(s) Humans ; Molecular Dynamics Simulation ; Saussurea ; COVID-19 ; SARS-CoV-2 ; Peptide Hydrolases ; Molecular Docking Simulation ; Protease Inhibitors
    Chemical Substances cynaropicrin (M9233789I9) ; 3C-like proteinase, SARS-CoV-2 (EC 3.4.22.-) ; Peptide Hydrolases (EC 3.4.-) ; Protease Inhibitors
    Language English
    Publishing date 2022-10-12
    Publishing country United States
    Document type Journal Article
    ZDB-ID 127557-4
    ISSN 1879-0534 ; 0010-4825
    ISSN (online) 1879-0534
    ISSN 0010-4825
    DOI 10.1016/j.compbiomed.2022.106209
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 653: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
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  3. Article: In-Silico Molecular Modeling Studies to Identify Novel Potential Inhibitors of HPV E6 Protein.

    Soumia, Moujane / Hajji, Halima / El Mzibri, Mohamed / Younes, Filali Zegzouti / Mohammed, Bouachrine / Mohamed, Benlyas / Benaissa, Moualij

    Vaccines

    2022  Volume 10, Issue 9

    Abstract: The etiological agent of some anogenital tract cancers is infection with the high-risk human papillomavirus (HPV). Currently, prophylactic vaccines against HPV have been validated, but the presence of drug treatment directed against the infection and its ...

    Abstract The etiological agent of some anogenital tract cancers is infection with the high-risk human papillomavirus (HPV). Currently, prophylactic vaccines against HPV have been validated, but the presence of drug treatment directed against the infection and its oncogenic effects remain essential. Among the best drug targets, viral oncoprotein E6 has been identified as a key factor in cell immortalization and tumor progression in HPV-positive cells. E6, through interaction with the cellular ubiquitin ligase E6AP, can promote the degradation of p53, a tumor suppressor protein. Therefore, suppression of the creation of the E6-E6AP complex is one of the essential strategies to inhibit the survival and proliferation of infected cells. In the present study, we proposed an in-silico approach for the discovery of small molecules with inhibitory activity on the E6-E6AP interaction. The first three compounds (F0679-0355, F33774-0275, and F3345-0326) were selected on the basis of virtual screening and prediction of the molecules' ADMET properties and docking with E6 protein, these molecules were selected for further study by investigating their stability in the E6 complex and their inhibitory effect on the E6-E6AP interaction by molecular dynamics (MD) simulation. The identified molecules thus represent a good starting point for the development of anti-HPV drugs.
    Language English
    Publishing date 2022-09-02
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2703319-3
    ISSN 2076-393X
    ISSN 2076-393X
    DOI 10.3390/vaccines10091452
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. 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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  5. 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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