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    Wyświetlanie 1-3 z 3
    Tytuł:
    Compositional profiling and molecular docking studies of Eucalyptus polybrachtea essential oil against mucormycosis and aspergillosis
    Autorzy:
    Sharma, Arun Dev
    Kaur, Inderjeet
    Chauhan, Amrita
    Powiązania:
    https://bibliotekanauki.pl/articles/16710066.pdf
    Data publikacji:
    2023
    Wydawca:
    Polska Akademia Nauk. Czasopisma i Monografie PAN
    Tematy:
    aspergillosis
    mucormycosis
    eucalyptus oil
    herbal drug
    Opis:
    Essential oil (EO) from Eucalyptus polybrachtea is used as complementary and traditional medicine worldwide. The present study aimed at compositional profiling of EO and molecular docking of EO’s bioactive compound 1,8 cineole against fungal enzymes involved in the riboflavin synthesis pathway, namely riboflavin synthase (RS), riboflavin biosynthesis protein RibD domain-containing protein (RibD), and 3,4-dihydroxy-2-butanone 4-phosphate synthase (DBPS) as apposite sites for drug designing against aspergillosis and mucormycosis, and in vitro confirmation. The compositional profile of EO was completed by GC-FID analysis. For molecular docking, the Patchdock tool was used. The ligand-enzyme 3-D interactions were examined, and ADMET properties (absorption, distribution, metabolism, excretion, and toxicity) were calculated. GC-FID discovered the occurrence of 1,8 cineole as a major component in EO, which was subsequently used for docking analysis. The docking analysis revealed that 1,8 cineole actively bound to RS, RibD, and DBPS fungal enzymes. The results of the docking studies demonstrated that the ligand 1,8 cineole exhibited H-bond and hydrophobic interactions with RS, RibD, and DBPS fungal enzymes. 1,8 cineole obeyed Lpinsky’s rule and exhibited adequate bioactivity. Wet-lab authentication was achieved by using three fungal strains: Aspergillus niger, Aspergillus oryzae, and Mucor sp. Wet lab results indicated that EO was able to inhibit fungal growth.
    Źródło:
    BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology; 2023, 104, 3; 233-245
    0860-7796
    Pojawia się w:
    BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Epitope prediction, modeling, and docking studies for H3L protein as an agent of smallpox
    Autorzy:
    Mohammadi, E.
    Dashty, S.
    Powiązania:
    https://bibliotekanauki.pl/articles/80380.pdf
    Data publikacji:
    2019
    Wydawca:
    Polska Akademia Nauk. Czytelnia Czasopism PAN
    Tematy:
    H3L protein
    smallpox
    epitope
    prediction
    modelling
    bioinformatics
    major histocompatibility complex
    Źródło:
    BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology; 2019, 100, 1
    0860-7796
    Pojawia się w:
    BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Design, molecular docking, drug-likeness, and molecular dynamics studies of 1,2,4-trioxane derivatives as novel Plasmodium falciparum falcipain-2 (FP-2) inhibitors
    Autorzy:
    Ghosh, S.
    Chetia, D.
    Gogoi, N.
    Rudrapal, M.
    Powiązania:
    https://bibliotekanauki.pl/articles/2096418.pdf
    Data publikacji:
    2021
    Wydawca:
    Polska Akademia Nauk. Czytelnia Czasopism PAN
    Tematy:
    1
    2
    4-trioxane
    Plasmodium falciparum
    drug resistance
    molecular docking
    molecular dynamics
    falcipain 2 inhibitors
    Opis:
    Despite significant progress made in drug discovery and development over the past few decades, malaria remains a life-threatening infectious disease across the globe. Because of the widespread emergence of drug-resistant strains of Plasmodium falciparum, the clinical utility of existing drug therapies including Artemisinin-based Combination Therapies (ACTs) in the treatment of malaria has been increasingly limited. It has become a serious health concern which, therefore, necessitates the development of novel drug molecules and/or alternative therapies to combat, particularly resistant P. falciparum. The objective of the present study was to develop 1,2,4-trioxane derivatives as novel antimalarial agents that would be effective against resistant P. falciparum. In our study, 15 new trioxane derivatives were designed by molecular modification of the 1,2,4-trioxane scaffold as possible antimalarial agents. Molecular modeling studies of trioxane derivatives were performed based on the CADD approach using Biovia Discovery Studio (DS) 2018 software. The protein-ligand docking study was performed against P. falciparum falcipain 2 (FP-2) using the simulation-based docking protocol LibDock by the flexible docking method. The assessment of drug-likeness, ADMET properties, and toxicity was also performed. Furthermore, the compounds CC3 and CC7, which showed the best binding affinity against the target P. falciparum FP-2, were investigated by molecular dynamics (MD) simulation studies followed by the calculation of MM-PBSA binding free energy of protein-ligand complexes using DS 2020. Results of the docking study showed that among the 15 compounds, three trioxane derivatives were found to possess promising binding affinity with LibDock scores ranging from 117.16 to 116.90. Drug-likeness, ADMET, and toxicity properties were found to be satisfactory for all the compounds. Among the 15 compounds, two compounds, namely CC3 and CC7, showed the highest binding affinity against FP-2 with LibDock score of 117.166 and 117.200, respectively. The Libdock score of the co-crystal inhibitor was 114.474. MD studies along with MM-PBSA calculations of binding energies further confirmed the antimalarial potential of the compounds CC3 and CC7, with the formation of well-defined and stable receptor-ligand interactions against the P. falciparum FP-2 enzyme. Additionally, the selectivity of trioxane hits identified as potential inhibitors of P. falciparum cysteine protease FP-2 was determined on human cysteine proteases such as cathepsins (Cat K and Cat L), which are host homologous. Finally, it was concluded that the newly designed 1,2,4-trioxane derivatives can be further studied for in vitro and in vivo antimalarial activities for their possible development as potent antimalarial agents effective against resistant P. falciparum
    Źródło:
    BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology; 2021, 102, 3; 257-275
    0860-7796
    Pojawia się w:
    BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-3 z 3

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