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  1. Article ; Online: Exploring the potential of Aspergillus wentii: secondary metabolites and biological properties.

    Ainousah, Bayan E / Ibrahim, Sabrin R M / Alzain, Abdulrahim A / Mohamed, Shaimaa G A / Hussein, Hazem G A / Ashour, Ahmed / Abdallah, Hossam M / Mohamed, Gamal A

    Archives of microbiology

    2024  Volume 206, Issue 5, Page(s) 216

    Abstract: Fungi are of considerable importance due to their capacity to biosynthesize various secondary metabolites with bioactive properties that draw high attention in new drug discovery with beneficial uses for improving human well-being and life quality. ... ...

    Abstract Fungi are of considerable importance due to their capacity to biosynthesize various secondary metabolites with bioactive properties that draw high attention in new drug discovery with beneficial uses for improving human well-being and life quality. Aspergillus genus members are widespread and cosmopolitan species with varying economic significance in the fields of industry, medicine, and agriculture. Its species are renowned for their biosynthesis of secondary metabolites, characterized by both potent biological activity and structural novelty, making them a substantial reservoir for the development of new pharmaceuticals. The current work aimed at focusing on one species of this genus, Aspergillus wentii Wehmer, including its reported secondary metabolites in the period from 1951 to November 2023. A total of 97 compounds, including nitro-compounds, terpenoids, anthraquinones, xanthones, benzamides, and glucans. A summary of their bioactivities, as well as their biosynthesis was highlighted. Additionally, the reported applications of this fungus and its enzymes have been discussed. This review offers a useful reference that can direct future research into this fungus and its active metabolites, as well as their possible pharmacological and biotechnological applications.
    MeSH term(s) Humans ; Aspergillus ; Agriculture ; Anthraquinones/pharmacology ; Benzamides
    Chemical Substances Anthraquinones ; Benzamides
    Language English
    Publishing date 2024-04-15
    Publishing country Germany
    Document type Journal Article ; Review
    ZDB-ID 124824-8
    ISSN 1432-072X ; 0302-8933
    ISSN (online) 1432-072X
    ISSN 0302-8933
    DOI 10.1007/s00203-024-03934-4
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 805: 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: Molecular Docking and Molecular Dynamics Studies Reveal the Anticancer Potential of Medicinal-Plant-Derived Lignans as MDM2-P53 Interaction Inhibitors.

    Shoaib, Tagyedeen H / Abdelmoniem, Nihal / Mukhtar, Rua M / Alqhtani, Amal Th / Alalawi, Abdullah L / Alawaji, Razan / Althubyani, Mashael S / Mohamed, Shaimaa G A / Mohamed, Gamal A / Ibrahim, Sabrin R M / Hussein, Hazem G A / Alzain, Abdulrahim A

    Molecules (Basel, Switzerland)

    2023  Volume 28, Issue 18

    Abstract: The interaction between the tumor suppressor protein p53 and its negative regulator, the MDM2 oncogenic protein, has gained significant attention in cancer drug discovery. In this study, 120 lignans reported from Ferula sinkiangensis ... ...

    Abstract The interaction between the tumor suppressor protein p53 and its negative regulator, the MDM2 oncogenic protein, has gained significant attention in cancer drug discovery. In this study, 120 lignans reported from Ferula sinkiangensis and
    MeSH term(s) Molecular Docking Simulation ; Molecular Dynamics Simulation ; Reproducibility of Results ; Tumor Suppressor Protein p53 ; Antineoplastic Agents/pharmacology ; Lignans/pharmacology ; Plants, Medicinal
    Chemical Substances Tumor Suppressor Protein p53 ; Antineoplastic Agents ; Lignans
    Language English
    Publishing date 2023-09-16
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 1413402-0
    ISSN 1420-3049 ; 1431-5165 ; 1420-3049
    ISSN (online) 1420-3049
    ISSN 1431-5165 ; 1420-3049
    DOI 10.3390/molecules28186665
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    Zs.MO 81: Show issues

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  3. Article ; Online: Secondary Metabolites, Biological Activities, and Industrial and Biotechnological Importance of

    Ibrahim, Sabrin R M / Mohamed, Shaimaa G A / Alsaadi, Baiaan H / Althubyani, Maryam M / Awari, Zainab I / Hussein, Hazem G A / Aljohani, Abrar A / Albasri, Jumanah Faisal / Faraj, Salha Atiah / Mohamed, Gamal A

    Marine drugs

    2023  Volume 21, Issue 8

    Abstract: Marine-derived fungi are renowned as a source of astonishingly significant and synthetically appealing metabolites that are proven as new lead chemicals for chemical, pharmaceutical, and agricultural fields. ...

    Abstract Marine-derived fungi are renowned as a source of astonishingly significant and synthetically appealing metabolites that are proven as new lead chemicals for chemical, pharmaceutical, and agricultural fields.
    MeSH term(s) Animals ; Ecosystem ; Aspergillus ; Anthozoa ; Anthraquinones
    Chemical Substances Anthraquinones
    Language English
    Publishing date 2023-08-05
    Publishing country Switzerland
    Document type Journal Article ; Review
    ZDB-ID 2175190-0
    ISSN 1660-3397 ; 1660-3397
    ISSN (online) 1660-3397
    ISSN 1660-3397
    DOI 10.3390/md21080441
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article: Marine-Derived Compounds for CDK5 Inhibition in Cancer: Integrating Multi-Stage Virtual Screening, MM/GBSA Analysis and Molecular Dynamics Investigations.

    Shoaib, Tagyedeen H / Almogaddam, Mohammed A / Andijani, Yusra Saleh / Saib, Samaher Ahmad / Almaghrabi, Najwa Mahmoud / Elyas, Abdulaziz Fahad / Azzouni, Rahmah Yasin / Awad, Ehda Ahmad / Mohamed, Shaimaa G A / Mohamed, Gamal A / Ibrahim, Sabrin R M / Hussein, Hazem G A / Osman, Wadah / Ashour, Ahmed / Sherif, Asmaa E / Alzain, Abdulrahim A

    Metabolites

    2023  Volume 13, Issue 10

    Abstract: Cyclin-dependent kinase 5 (CDK5) plays a crucial role in various biological processes, including immune response, insulin secretion regulation, apoptosis, DNA (deoxyribonucleic acid) damage response, epithelial-mesenchymal transition (EMT), cell ... ...

    Abstract Cyclin-dependent kinase 5 (CDK5) plays a crucial role in various biological processes, including immune response, insulin secretion regulation, apoptosis, DNA (deoxyribonucleic acid) damage response, epithelial-mesenchymal transition (EMT), cell migration and invasion, angiogenesis, and myogenesis. Overactivation of CDK5 is associated with the initiation and progression of cancer. Inhibiting CDK5 has shown potential in suppressing cancer development. Despite advancements in CDK5-targeted inhibitor research, the range of compounds available for clinical and preclinical trials remains limited. The marine environment has emerged as a prolific source of diverse natural products with noteworthy biological activities, including anti-cancer properties. In this study, we screened a library of 47,450 marine natural compounds from the comprehensive marine natural product database (CMNPD) to assess their binding affinity with CDK5. Marine compounds demonstrating superior binding affinity compared to a reference compound were identified through high-throughput virtual screening, standard precision and extra-precision Glide docking modes. Refinement of the selected molecules involved evaluating molecular mechanics-generalized born surface area (MM/GBSA) free binding energy. The three most promising compounds, (excoecariphenol B, excoecariphenol A, and zyzzyanone B), along with the reference, exhibiting favorable binding characteristics were chosen for molecular dynamics (MD) simulations for 200 nanoseconds. These compounds demonstrated interaction stability with the target during MD simulations. The marine compounds identified in this study hold potential as effective CDK5 inhibitors and warrant subsequent experimental validation.
    Language English
    Publishing date 2023-10-18
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2662251-8
    ISSN 2218-1989
    ISSN 2218-1989
    DOI 10.3390/metabo13101090
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Design of new Mcl-1 inhibitors for cancer using fragments hybridization, molecular docking, and molecular dynamics studies.

    Alzain, Abdulrahim A / Elbadwi, Fatima A / Mukhtar, Rua M / Shoaib, Tagyedeen H / Abdelmoniem, Nihal / Miski, Samar F / Ghazawi, Kholoud F / Alsulaimany, Marwa / Mohamed, Shaimaa G A / Ainousah, Bayan E / Hussein, Hazem G A / Mohamed, Gamal A / Ibrahim, Sabrin R M

    Journal of biomolecular structure & dynamics

    2023  , Page(s) 1–13

    Abstract: Apoptosis is a critical process that regulates cell survival and death and plays an essential role in cancer development. The Bcl-2 protein family, including myeloid leukemia 1 (Mcl-1), is a key regulator of the intrinsic apoptosis pathway, and its ... ...

    Abstract Apoptosis is a critical process that regulates cell survival and death and plays an essential role in cancer development. The Bcl-2 protein family, including myeloid leukemia 1 (Mcl-1), is a key regulator of the intrinsic apoptosis pathway, and its overexpression in many human cancers has prompted efforts to develop Mcl-1 inhibitors as potential anticancer agents. In this study, we aimed to design new Mcl-1 inhibitors using various computational techniques. First, we used the Mcl-1 receptor-ligand complex to build an e-pharmacophore hypothesis and screened a library of 567,000 fragments from the Enamine database. We obtained 410 fragments and used them to design 92,384 novel compounds, which we then docked into the Mcl-1 binding cavity using HTVS, SP, and XP docking modes of Glide. To assess their suitability as drug candidates, we conducted MM-GBSA calculations and ADME prediction, leading to the identification of 10 compounds with excellent binding affinity and favorable pharmacokinetic properties. To further investigate the interaction strength, we performed molecular dynamics simulations on the top three Mcl-1 receptor-ligand complexes to study their interaction stability. Overall, our findings suggest that these compounds have promising potential as anticancer agents, pending further experimental validation such as Mcl-1 apoptosis Assay. By combining experimental methods with various
    Language English
    Publishing date 2023-11-14
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2023.2281637
    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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