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  1. Article: Virtual docking screening and quantitative structure-activity relationship studies to explore AKT and PI3K inhibitors acting on mTOR in cancers by theoretical biology and medical modeling.

    Kandoussi, Ilham / Abbou, Hanane / Haddoumi, Ghyzlane El / Mansouri, Mariam / Belyamani, Lahcen / Ibrahimi, Azeddine

    Contemporary oncology (Poznan, Poland)

    2023  Volume 27, Issue 3, Page(s) 155–162

    Abstract: Introduction: The mechanistic target of rapamycin (mTOR) coordinates the growth and metabolism of eukaryotic cells with a central role in the regulation of many fundamental cellular processes. It is strongly connected to phosphatidylinositol 3-kinase ( ... ...

    Abstract Introduction: The mechanistic target of rapamycin (mTOR) coordinates the growth and metabolism of eukaryotic cells with a central role in the regulation of many fundamental cellular processes. It is strongly connected to phosphatidylinositol 3-kinase (PI3K) and AKT signaling. Activation of the PI3K/AKT/mTOR pathway leads to a profound disruption in the control of cell growth and survival, which ultimately leads to competitive growth advantage, metastatic competence, angiogenesis and therapeutic resistance.
    Material and methods: To explore the common competitive adenosine triphosphate (ATP) inhibitors PI3K/AKT and PI3K/mTOR, we built a 2D mTOR-SAR model that predicted the bioactivity of AKT and PI3K inhibitors towards mTOR. The interaction of the best inhibitors was evaluated by docking analysis and compared to that of the standard AZ8055 and XL388 inhibitors.
    Results: A mechanistic target of rapamycin-quantitative structure-activity relationship (mTOR-QSAR) model with a correlation coefficient (R
    Conclusions: After docking and several comparisons, the inhibitors with better predictions showed better affinity and interaction with mTOR compared to AZ8055 and XL388, so we have found that 2 AKT inhibitors and 9 mTOR inhibitors met the Lipinski and Veber criteria and could be future drugs.
    Language English
    Publishing date 2023-12-13
    Publishing country Poland
    Document type Journal Article
    ISSN 1428-2526
    ISSN 1428-2526
    DOI 10.5114/wo.2023.133709
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Role of systems science in preventing and controlling emerging infectious diseases: protocol for a scoping review.

    Mansouri, Mariam Abdulmonem / Kee, Frank / Garcia, Leandro / Bradley, Declan T

    BMJ open

    2021  Volume 11, Issue 6, Page(s) e046057

    Abstract: Introduction: In recent history, many new infectious diseases have affected humans for the first time or have appeared in previously unaffected areas of the world; these diseases are known as emerging infectious diseases (EIDs). Examples of EIDs include ...

    Abstract Introduction: In recent history, many new infectious diseases have affected humans for the first time or have appeared in previously unaffected areas of the world; these diseases are known as emerging infectious diseases (EIDs). Examples of EIDs include COVID-19, Middle East respiratory syndrome and Ebola virus disease. EIDs are known for their complexity. Multiple factors play a role in their spread, including increases in human population, conflicts, urbanisation, air travel, global trade and inequalities in wealth distribution and access to healthcare. In order to gain a better understanding of such complexity, we aim to explore the role of systems science, which allows us to view EIDs in the context of complex adaptive systems rather than simple causes and effects. The objectives of this scoping review are to explore and map the theoretical concepts and key characteristics of studies that use systems methods in controlling EIDs, to identify the gaps in knowledge and disseminate the results.
    Methods: We will follow the Joanna Briggs Institute guidance for this scoping review, comprising the following stages: formulating the research question and subquestions, scanning the literature for available data, selecting relevant publications, charting the data by two independent reviewers, aggregating the findings, reporting, summarising and disseminating the results. We will review peer-reviewed articles, preprints and grey literature available in all languages.
    Discussion: We intend that this scoping review will contribute to a better understanding of the use of systems methods to inform policymakers about how to prevent and control EIDs.
    Ethics and dissemination: Research ethics approval is not required for a scoping review because it is based on reviewing and collecting data from publicly available sources. To disseminate the findings, results will be shared through academic publications, seminars and conferences.
    MeSH term(s) COVID-19 ; Communicable Diseases, Emerging/prevention & control ; Delivery of Health Care ; Humans ; Research Design ; Review Literature as Topic ; SARS-CoV-2
    Language English
    Publishing date 2021-06-08
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 2599832-8
    ISSN 2044-6055 ; 2044-6055
    ISSN (online) 2044-6055
    ISSN 2044-6055
    DOI 10.1136/bmjopen-2020-046057
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article: Facing Antitubercular Resistance: Identification of Potential Direct Inhibitors Targeting InhA Enzyme and Generation of 3D-pharmacophore Model by in silico Approach.

    El Haddoumi, Ghyzlane / Mansouri, Mariam / Bendani, Houda / Bouricha, El Mehdi / Kandoussi, Ilham / Belyamani, Lahcen / Ibrahimi, Azeddine

    Advances and applications in bioinformatics and chemistry : AABC

    2023  Volume 16, Page(s) 49–59

    Abstract: Purpose: The enoyl-acyl carrier protein reductase (InhA) is one of the important key enzymes employed in mycolic acids biosynthesis pathway and an important component of mycobacterial cell walls. This enzyme has also been identified as major target of ... ...

    Abstract Purpose: The enoyl-acyl carrier protein reductase (InhA) is one of the important key enzymes employed in mycolic acids biosynthesis pathway and an important component of mycobacterial cell walls. This enzyme has also been identified as major target of isoniazid drug, except that isoniazid needs to be activated first by the catalase peroxidase (KatG) protein to form the isonicotinoyl-NAD (INH-NAD) adduct that inhibits the action of InhA enzyme. However, this activation becomes more difficult and unreachable with the problem of mutation-related resistance caused mainly by acquired mutations in KatG and InhA protein. Our main interest in this study is to identify direct InhA inhibitors using computer-aided drug design.
    Methods: Computer-aided drug design was used to solve this problem by applying three different approaches including mutation impact modelling, virtual screening and 3D-pharmacophore search.
    Results: A total of 15 mutations were collected from the literature, then a 3D model was generated for each of them and their impact was predicted. Of the 15 mutations, 10 were found to be deleterious and have a direct effect on flexibility, stability and SASA of the protein. In virtual screening, from 1,000 similar INH-NAD analogues obtained by the similarity search method, 823 compounds passed toxicity filter and drug likeness rules, which were then docked to the wild-type of InhA protein. Subsequently, 34 compounds with binding energy score better than that of INH-NAD were selected and docked against the 10 generated mutated models of InhA. Only three leads showed a lower binding affinity better than the reference. The 3D-pharmacophore model approach was used to identify the common features between those three compounds by generating a pharmacophoric map.
    Conclusion: The result of this study may pave the way to develop more potent mutant-specific inhibitors to overcome this resistance.
    Language English
    Publishing date 2023-04-28
    Publishing country New Zealand
    Document type Journal Article
    ZDB-ID 2494731-3
    ISSN 1178-6949
    ISSN 1178-6949
    DOI 10.2147/AABC.S394535
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article: Selective Non-toxics Inhibitors Targeting DHFR for Tuberculosis and Cancer Therapy: Pharmacophore Generation and Molecular Dynamics Simulation.

    Haddoumi, Ghyzlane El / Mansouri, Mariam / Bendani, Houda / Chemao-Elfihri, Mohammed Walid / Kourou, Jouhaina / Abbou, Hanane / Belyamani, Lahcen / Kandoussi, Ilham / Ibrahimi, Azeddine

    Bioinformatics and biology insights

    2023  Volume 17, Page(s) 11779322231171778

    Abstract: Dihydrofolate reductase (DHFR) is a crucial enzyme that catalyzes the conversion of folic acid. Its reserved properties and significance in both human (h-DHFR) and mycobacterium (mt-DHFR) make it a challenging target for developing drugs against cancer ... ...

    Abstract Dihydrofolate reductase (DHFR) is a crucial enzyme that catalyzes the conversion of folic acid. Its reserved properties and significance in both human (h-DHFR) and mycobacterium (mt-DHFR) make it a challenging target for developing drugs against cancer and bacterial infections. Although methotrexate (MTX) is commonly used for cancer therapy and bacterial infections, it has a toxic profile. In this study, we aimed to identify selective and non-toxic inhibitors against h-DHFR and mt-DHFR using an in silico approach. From a data set of 8 412 inhibitors, 11 compounds passed the toxicity and drug-likeness tests, and their interaction with h-DHFR and mt-DHFR was studied by performing molecular docking. To evaluate the inhibitory activity of the compounds against mt-DHFR, five known reference ligands and the natural ligand (dihydrofolate) were used to generate a pharmacophoric map. Two potential selective inhibitors for mt-DHFR and h-DHFR were selected for further investigation using molecular dynamics for 100 ns. As a result, BDBM18226 was identified as the best compound selective for mt-DHFR, non-toxic, with five features listed in the map, with a binding energy of -9.6 kcal/mol. BDBM50145798 was identified as a non-toxic selective compound with a better affinity than MTX for h-DHFR. Molecular dynamics of the two best ligands suggest that they provide more stable, compact, and hydrogen bond interactions with the protein. Our findings could significantly expand the chemical space for new mt-DHFR inhibitors and provide a non-toxic alternative toward h-DHFR for the respective treatment of tuberculosis and cancer therapy.
    Language English
    Publishing date 2023-05-08
    Publishing country United States
    Document type Journal Article
    ZDB-ID 2423808-9
    ISSN 1177-9322
    ISSN 1177-9322
    DOI 10.1177/11779322231171778
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: A systems approach to preventing and responding to COVID-19.

    Bradley, Declan Terence / Mansouri, Mariam Abdulmonem / Kee, Frank / Garcia, Leandro Martin Totaro

    EClinicalMedicine

    2020  Volume 21, Page(s) 100325

    Keywords covid19
    Language English
    Publishing date 2020-03-28
    Publishing country England
    Document type Journal Article
    ISSN 2589-5370
    ISSN (online) 2589-5370
    DOI 10.1016/j.eclinm.2020.100325
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article: Association of endometriosis with interstitial cystitis in chronic pelvic pain syndrome: Short narrative on prevalence, diagnostic limitations, and clinical implications.

    Al-Shaiji, Tariq F / Alshammaa, Dalal H / Al-Mansouri, Mariam M / Al-Terki, Abdullatif E

    Qatar medical journal

    2021  Volume 2021, Issue 3, Page(s) 50

    Abstract: Introduction: Chronic pelvic pain (CPP) is a diagnostic and therapeutic challenge affecting women of all ages globally. The syndrome is not well understood, but the association of interstitial cystitis (IC) with endometriosis in causing CPP should not ... ...

    Abstract Introduction: Chronic pelvic pain (CPP) is a diagnostic and therapeutic challenge affecting women of all ages globally. The syndrome is not well understood, but the association of interstitial cystitis (IC) with endometriosis in causing CPP should not be overlooked in managing this cohort. Herein, we present a mini review of this association to evaluate the literature in determining the prevalence of endometriosis and IC concomitantly in patients with CPP, diagnostic limitations, and clinical implications.
    Methods: A Medline search of the key words "evil twins' syndrome," "interstitial cystitis," "bladder pain syndrome," and "endometriosis" was conducted for full-text articles published in English over the past 20 years. The search yielded 40 articles, of which 21 were selected. Cross-referencing bibliographies of each publication yielded an additional 25 references.
    Results: Both endometriosis and IC share a similar array of symptoms that are often exacerbated during the perimenstrual period. Multiple authors have reported the frequent coexistence of these two conditions. Over 80% of patients with CPP were found to have both conditions. The prevalence of endometriosis and IC coexistence was greater than that of each condition separately.
    Conclusions: It is crucial to look beyond the traditionally diagnosed endometriosis as the cause of CPP. This is true especially in patients whose previous treatment was ineffective. Simultaneous assessment for both conditions is essential to avoid the frequently delayed diagnosis and prevent unsuccessful medical and surgical therapies.
    Language English
    Publishing date 2021-10-07
    Publishing country Qatar
    Document type Journal Article
    ZDB-ID 3031075-1
    ISSN 2227-0426 ; 0253-8253
    ISSN (online) 2227-0426
    ISSN 0253-8253
    DOI 10.5339/qmj.2021.50
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: A Systems Approach to Preventing and Responding to COVID-19

    Bradley, Declan / Mansouri, Mariam / Kee, Frank / Garcia, Leandro

    Bradley , D , Mansouri , M , Kee , F & Garcia , L 2020 , ' A Systems Approach to Preventing and Responding to COVID-19 ' , EClinicalMedicine - published by THE LANCET .

    2020  

    Keywords covid19
    Language English
    Publishing date 2020-03-13
    Publishing country uk
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  8. Article: In Silico Analyses of All STAT3 Missense Variants Leading to Explore Divergent AD-HIES Clinical Phenotypes.

    Mansouri, Mariam / El Haddoumi, Ghyzlane / Bendani, Houda / Boumajdi, Nasma / Hakmi, Mohammed / Abbou, Hanane / Bouricha, El Mehdi / Elgharbaoui, Boutaina / Kartti, Souad / El Jaoudi, Rachid / Belyamani, Lahcen / Kandoussi, Ilham / Ibrahimi, Azeddine / El Hafidi, Naima

    Evolutionary bioinformatics online

    2023  Volume 19, Page(s) 11769343231169374

    Abstract: Autosomal dominant hyper-IgE syndrome (AD-HIES) is linked to dominant negative mutations of the STAT3 protein whose molecular basis for dysfunction is unclear and presenting with a variety of clinical manifestations with only supportive treatment. To ... ...

    Abstract Autosomal dominant hyper-IgE syndrome (AD-HIES) is linked to dominant negative mutations of the STAT3 protein whose molecular basis for dysfunction is unclear and presenting with a variety of clinical manifestations with only supportive treatment. To establish the relationship between the impact of STAT3 mutations in different domains and the severity of the clinical manifestations, 105 STAT3 mutations were analyzed for their impact on protein stability, flexibility, function, and binding affinity using in Silico approaches. Our results showed that 73% of the studied mutations have an impact on the physicochemical properties of the protein, altering the stability, flexibility and function to varying degrees. In particular, mutations affecting the DNA binding domain (DBD) and the Src Homology 2 (SH2) have a significant impact on the protein structure and disrupt its interaction either with DNA or other STAT3 to form a heterodomain complex, leading to severe clinical phenotypes. Collectively, this study suggests that there is a close relationship between the domain involving the mutation, the degree of variation in the properties of the protein and the degree of loss of function ranging from partial loss to complete loss, explaining the variability of clinical manifestations between mild and severe.
    Language English
    Publishing date 2023-04-24
    Publishing country United States
    Document type Journal Article
    ZDB-ID 2227610-5
    ISSN 1176-9343
    ISSN 1176-9343
    DOI 10.1177/11769343231169374
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: A systems approach to preventing and responding to COVID-19

    Bradley, Declan Terence / Mansouri, Mariam Abdulmonem / Kee, Frank / Garcia, Leandro Martin Totaro

    EClinicalMedicine

    2020  Volume 21, Page(s) 100325

    Keywords covid19
    Language English
    Publisher Elsevier BV
    Publishing country us
    Document type Article ; Online
    ISSN 2589-5370
    DOI 10.1016/j.eclinm.2020.100325
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

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