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  1. Article: Exploring the anticancer potential of fluoro flavone analogues: insights from molecular docking and dynamics studies with Aurora Kinase B.

    Singh, Ipsa A / Lokhande, Kiran Bharat / Swamy, K Venkateswara

    In silico pharmacology

    2024  Volume 12, Issue 1, Page(s) 26

    Language English
    Publishing date 2024-04-07
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2702993-1
    ISSN 2193-9616
    ISSN 2193-9616
    DOI 10.1007/s40203-024-00200-9
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Identification and Screening of Novel Anti-Cancer Compounds for Aurora Kinase-A from Chemical Database.

    Singh, Ipsa A / Lokhande, Kiran Bharat / Swamy, K Venkateswara

    Drug research

    2022  

    Abstract: Aurora kinase is a group of enzymes that belongs to a serine-threonine family and plays a critical role in cellular division. Aurora Kinase A is overexpressed and distributed beyond the nucleus and is involved in tumorigenesis. Flavones are a class of ... ...

    Abstract Aurora kinase is a group of enzymes that belongs to a serine-threonine family and plays a critical role in cellular division. Aurora Kinase A is overexpressed and distributed beyond the nucleus and is involved in tumorigenesis. Flavones are a class of flavonoids that are present in plants that show anticancer activity. Similar compounds of 2'Fluoroflavones are retrieved from the PubChem database. Then drug-like filters viz. REOS and PAINS were applied to remove toxic compounds using Canvas software, resulting in 3882 compounds being subjected to Glide docking with Aurora kinase A. The lead compounds were selected on the merit of hydrogen bonding, salt bridge, as well as pi-pi interactions, 4-(6-Fluoro-4-oxychromen-2yl) benzoic acid, has been found one of the best molecules from docking studies. The binding mode of the lead compound with AURKA reveals that the amino acid residues viz, Lys162, Ala213, and His280 are more important for binding with the binding affinity of -11.760 kcal/mol. The molecular dynamics simulations of 100 ns were done, which shows the mean RMSD value of 1.77 Å for all 3 complexes of the protein and Fluoroflavone and its analogs. This shows that Fluoroflavone and its 2 best analogs are tightly attached to the active sites and thus have conformational stability. Our finding suggests that 4-(6-fluoro-4-oxochromen-2-yl)benzoic acid and 4-(4-Oxochromen-2-yl)benzoate can be further used
    Language English
    Publishing date 2022-09-22
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2703847-6
    ISSN 2194-9387 ; 2194-9379
    ISSN (online) 2194-9387
    ISSN 2194-9379
    DOI 10.1055/a-1877-4693
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Uf I Zs.151: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 2021: Bestellungen von Artikeln über das Online-Bestellformular
    ab Jg. 2022: Lesesaal (EG)

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  3. Article: [No title information]

    Singh, Ipsa A. / Lokhande, Kiran Bharat / Swamy, K. Venkateswara

    Drug Research

    2022  Volume 73, Issue 01, Page(s) 30–39

    Abstract: Aurora kinase is a group of enzymes that belongs to a serine-threonine family and plays a critical role in cellular division. Aurora Kinase A is overexpressed and distributed beyond the nucleus and is involved in ... ...

    Abstract Aurora kinase is a group of enzymes that belongs to a serine-threonine family and plays a critical role in cellular division. Aurora Kinase A is overexpressed and distributed beyond the nucleus and is involved in tumorigenesis. Flavones are a class of flavonoids that are present in plants that show anticancer activity. Similar compounds of 2’Fluoroflavones are retrieved from the PubChem database. Then drug-like filters viz. REOS and PAINS were applied to remove toxic compounds using Canvas software, resulting in 3882 compounds being subjected to Glide docking with Aurora kinase A. The lead compounds were selected on the merit of hydrogen bonding, salt bridge, as well as pi-pi interactions, 4-(6-Fluoro-4-oxychromen-2yl) benzoic acid, has been found one of the best molecules from docking studies. The binding mode of the lead compound with AURKA reveals that the amino acid residues viz, Lys162, Ala213, and His280 are more important for binding with the binding affinity of -11.760 kcal/mol. The molecular dynamics simulations of 100 ns were done, which shows the mean RMSD value of 1.77 Å for all 3 complexes of the protein and Fluoroflavone and its analogs. This shows that Fluoroflavone and its 2 best analogs are tightly attached to the active sites and thus have conformational stability. Our finding suggests that 4-(6-fluoro-4-oxochromen-2-yl)benzoic acid and 4-(4-Oxochromen-2-yl)benzoate can be further used in vitro and in vivo experiments and can probably serve as a novel drug for cancer treatment.
    Keywords Aurora kinase A ; Fluoroflavones ; chemoinformatics ; Glide docking ; MD simulation ; Enrichment calculations
    Language English
    Publishing date 2022-09-22
    Publisher Georg Thieme Verlag
    Publishing place Stuttgart ; New York
    Document type Article
    ZDB-ID 2703847-6
    ISSN 2194-9387 ; 2194-9379
    ISSN (online) 2194-9387
    ISSN 2194-9379
    DOI 10.1055/a-1877-4693
    Database Thieme publisher's database

    More links

    Kategorien

    In stock of ZB MED Cologne/Königswinter

    Uf I Zs.151: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 2021: Bestellungen von Artikeln über das Online-Bestellformular
    ab Jg. 2022: Lesesaal (EG)

    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

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