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  1. Article ; Online: Genus

    Ibrahim, Sabrin R M / Ghazawi, Kholoud F / Miski, Samar F / ALsiyud, Duaa Fahad / Mohamed, Shaimaa G A / Mohamed, Gamal A

    Marine drugs

    2023  Volume 21, Issue 4

    Abstract: Marine sponges are multicellular and primitive animals that potentially represent a wealthy source of novel drugs. The ... ...

    Abstract Marine sponges are multicellular and primitive animals that potentially represent a wealthy source of novel drugs. The genus
    MeSH term(s) Animals ; Porifera/chemistry ; Alkaloids/pharmacology ; Alkaloids/metabolism ; Terpenes/chemistry ; Nitrogen/metabolism ; Biological Products/chemistry
    Chemical Substances Alkaloids ; Terpenes ; Nitrogen (N762921K75) ; Biological Products
    Language English
    Publishing date 2023-04-21
    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/md21040257
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Exploring the potential of approved drugs for triple-negative breast cancer treatment by targeting casein kinase 2: Insights from computational studies.

    Shoaib, Tagyedeen H / Ibraheem, Walaa / Abdelrahman, Mohammed / Osman, Wadah / Sherif, Asmaa E / Ashour, Ahmed / Ibrahim, Sabrin R M / Ghazawi, Kholoud F / Miski, Samar F / Almadani, Sara A / ALsiyud, Duaa Fahad / Mohamed, Gamal A / Alzain, Abdulrahim A

    PloS one

    2023  Volume 18, Issue 8, Page(s) e0289887

    Abstract: Triple-negative breast cancer (TNBC) is an aggressive malignancy that requires effective targeted drug therapy. In this study, we employed in silico methods to evaluate the efficacy of seven approved drugs against human ck2 alpha kinase, a significant ... ...

    Abstract Triple-negative breast cancer (TNBC) is an aggressive malignancy that requires effective targeted drug therapy. In this study, we employed in silico methods to evaluate the efficacy of seven approved drugs against human ck2 alpha kinase, a significant modulator of TNBC metastasis and invasiveness. Molecular docking revealed that the co-crystallized reference inhibitor 108600 achieved a docking score of (-7.390 kcal/mol). Notably, among the seven approved drugs tested, sunitinib, bazedoxifene, and etravirine exhibited superior docking scores compared to the reference inhibitor. Specifically, their respective docking scores were -10.401, -7.937, and -7.743 kcal/mol. Further analysis using MM/GBSA demonstrated that these three top-ranked drugs possessed better binding energies than the reference ligand. Subsequent molecular dynamics simulations identified etravirine, an FDA-approved antiviral drug, as the only repurposed drug that demonstrated a stable and reliable binding mode with the human ck2 alpha protein, based on various analysis measures including RMSD, RMSF, and radius of gyration. Principal component analysis indicated that etravirine exhibited comparable stability of motion as a complex with human ck2 alpha protein, similar to the co-crystallized inhibitor. Additionally, Density functional theory (DFT) calculations were performed on a complex of etravirine and a representative gold atom positioned at different sites relative to the heteroatoms of etravirine. The results of the DFT calculations revealed low-energy complexes that could potentially serve as guides for experimental trials involving gold nanocarriers of etravirine, enhancing its delivery to malignant cells and introducing a new drug delivery route. Based on the results obtained in this research study, etravirine shows promise as a potential antitumor agent targeting TNBC, warranting further investigation through experimental and clinical assessments.
    MeSH term(s) Female ; Humans ; Casein Kinase II/drug effects ; Drug Approval ; Molecular Docking Simulation ; Triple Negative Breast Neoplasms/drug therapy ; Antineoplastic Agents/pharmacology ; Treatment Outcome
    Chemical Substances Casein Kinase II (EC 2.7.11.1) ; etravirine (0C50HW4FO1) ; Antineoplastic Agents
    Language English
    Publishing date 2023-08-14
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 2267670-3
    ISSN 1932-6203 ; 1932-6203
    ISSN (online) 1932-6203
    ISSN 1932-6203
    DOI 10.1371/journal.pone.0289887
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article: Comparative Genomic Analysis of Multi-Drug Resistant

    Hussain, Mohamed A / Mohamed, Malik Suliman / Altayb, Hisham N / Mohamed, Ahmed Osman / Ashour, Ahmed / Osman, Wadah / Sherif, Asmaa E / Ghazawi, Kholoud F / Miski, Samar F / Ibrahim, Sabrin R M / Mohamed, Gamal A / Sindi, Ikhlas A / Alshamrani, Ahmad A / Elgaml, Abdelaziz

    Microorganisms

    2023  Volume 11, Issue 6

    Abstract: Pseudomonas aeruginosa (P. ... ...

    Abstract Pseudomonas aeruginosa (P. aeruginosa
    Language English
    Publishing date 2023-05-29
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2720891-6
    ISSN 2076-2607
    ISSN 2076-2607
    DOI 10.3390/microorganisms11061432
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article: Potential Therapeutic Target and Vaccines for SARS-CoV-2.

    Hussain, Mohamed A / Hassan, Mohamed M / Bashir, Bashir Abdrhman / Gamar, Tarig A / Gasmalbari, Elmuaiz / Mohamed, Ahmed Osman / Osman, Wadah / Sherif, Asmaa E / Elgaml, Abdelaziz / Alhaddad, Aisha A / Ghazawi, Kholoud F / Miski, Samar F / Ainousah, Bayan E / Andijani, Yusra Saleh / Ibrahim, Sabrin R M / Mohamed, Gamal A / Ashour, Ahmed

    Pathogens (Basel, Switzerland)

    2023  Volume 12, Issue 7

    Abstract: The coronavirus has become the most interesting virus for scientists because of the recently emerging deadly SARS-CoV-2. This study aimed to understand the behavior of SARS-CoV-2 through the comparative genomic analysis with the closest one among the ... ...

    Abstract The coronavirus has become the most interesting virus for scientists because of the recently emerging deadly SARS-CoV-2. This study aimed to understand the behavior of SARS-CoV-2 through the comparative genomic analysis with the closest one among the seven species of coronavirus that infect humans. The genomes of coronavirus species that infect humans were retrieved from NCBI, and then subjected to comparative genomic analysis using different bioinformatics tools. The study revealed that SARS-CoV-2 is the most similar to SARS-CoV among the coronavirus species. The core genes were shared by the two genomes, but there were some genes, found in one of them but not in both, such as ORF8, which is found in SARS-CoV-2. The ORF8 protein of SARS-CoV-2 could be considered as a good therapeutic target for stopping viral transmission, as it was predicted to be a transmembrane protein, which is responsible for interspecies transmission. This is supported by the molecular interaction of ORF8 with both the ORF7 protein, which contains a transmembrane domain that is essential to retaining the protein in the Golgi compartment, and the S protein, which facilitates the entry of the coronavirus into host cells. ORF1ab, ORF1a, ORF8, and S proteins of SARS-CoV-2 could be immunogenic and capable of evoking an immune response, which means that these four proteins could be considered a potential vaccine source. Overall, SARS-CoV-2 is most related to SARS-CoV. ORF8 could be considered a potential therapeutic target for stopping viral transmission, and ORF1ab, ORF1a, ORF8, and the S proteins of SARS-CoV-2 could be utilized as a potential vaccine source.
    Language English
    Publishing date 2023-07-10
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2695572-6
    ISSN 2076-0817
    ISSN 2076-0817
    DOI 10.3390/pathogens12070926
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Introducing of novel class of pyrano[2,3-

    Almaghrabi, Mohammed / Musa, Arafa / Aljohani, Ahmed K B / Ahmed, Hany E A / Alsulaimany, Marwa / Miski, Samar F / Mostafa, Ehab M / Hussein, Shaimaa / Parambi, Della Grace Thomas / Ghoneim, Mohammed M / Elgammal, Walid E / Halawa, Ahmed H / Hammad, Ali / El-Agrody, Ahmed M

    Journal of biomolecular structure & dynamics

    2023  , Page(s) 1–18

    Abstract: Microbiological DNA gyrase is recognized as an exceptional microbial target for the innovative development of low-resistant and more effective antimicrobial drugs. Hence, we introduced a one-pot facile synthesis of a novel pyranopyrazole scaffold bearing ...

    Abstract Microbiological DNA gyrase is recognized as an exceptional microbial target for the innovative development of low-resistant and more effective antimicrobial drugs. Hence, we introduced a one-pot facile synthesis of a novel pyranopyrazole scaffold bearing different functionalities; substituted aryl ring, nitrile, and hydroxyl groups. All new analogs were characterized with full spectroscopic data. The antimicrobial screening for all analogs was assessed against standard strains of Gm + ve and Gm-ve through
    Language English
    Publishing date 2023-09-03
    Publishing country England
    Document type Journal Article
    ZDB-ID 49157-3
    ISSN 1538-0254 ; 0739-1102
    ISSN (online) 1538-0254
    ISSN 0739-1102
    DOI 10.1080/07391102.2023.2252088
    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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  6. 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)
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  7. Article ; Online: Detection of Nonsynonymous Single Variants in Human HLA-DRB1 Exon 2 Associated with Renal Transplant Rejection.

    Hassan, Mohamed M / Hussain, Mohamed A / Ali, Sababil S / Mahdi, Mohammed A / Mohamed, Nouh Saad / AbdElbagi, Hanadi / Mohamed, Osama / Sherif, Asmaa E / Osman, Wadah / Ibrahim, Sabrin R M / Ghazawi, Kholoud F / Miski, Samar F / Mohamed, Gamal A / Ashour, Ahmed

    Medicina (Kaunas, Lithuania)

    2023  Volume 59, Issue 6

    Abstract: ... ...

    Abstract Background
    MeSH term(s) Humans ; HLA-DRB1 Chains/genetics ; Kidney Transplantation/adverse effects ; Case-Control Studies ; HLA Antigens ; Graft Rejection/genetics ; Exons/genetics ; Alleles
    Chemical Substances HLA-DRB1 Chains ; HLA Antigens
    Language English
    Publishing date 2023-06-09
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2188113-3
    ISSN 1648-9144 ; 1010-660X
    ISSN (online) 1648-9144
    ISSN 1010-660X
    DOI 10.3390/medicina59061116
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 6270: Show issues Location:
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