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    Wyświetlanie 1-2 z 2
    Tytuł:
    Synthesis and Characterization of N-Methyl Indole Derivatives via Desulfitative Displacement by Various Amines and Its Antimicrobial Activity
    Autorzy:
    Chodvadiya, Vijay D.
    Pambhar, Kaushik D.
    Parmar, Nilesh D.
    Dhamsaniya, Ashish P.
    Safi, Shahrukh khan A.
    Chhatbar, Pratiksha V.
    Ram, Hemal N.
    Khunt, Ranjan C.
    Patel, P. K.
    Powiązania:
    https://bibliotekanauki.pl/articles/1065130.pdf
    Data publikacji:
    2019
    Wydawca:
    Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
    Tematy:
    Anti-microbial agents
    Desulfitative displacement
    N-methyl indole
    S-methyl
    Opis:
    A modular three step synthetic approach of N-methyl indole derivatives has been carried out by the condensation of N-methyl indole with cyanoacetic acid using acetic anhydride as solvent to yield 3-cyanoacetyl N-methyl indole, which further reacts with carbon disulphide and methyl iodide in basic condition to obtain 2-(1-methyl-1H-indole-3-carbonyl)-3,3-bis(methylthio)acrylonitrile as a scaffold. Subsequent, the scaffold when reacts with substituted various amine derivatives via desulfitative displacement forms new derivatives of 3-((substitutedphenyl)amino)-2-(1-methyl-1H-indole-3-carbonyl)-3-(methylthio)acrylonitrile in moderate to good yields. All the novel compounds were evaluated for their antimicrobial activity against Gram+ve and Gram-ve bacteria and different fungal species which demonstrated well to moderate antimicrobial activity.
    Źródło:
    World Scientific News; 2019, 120, 2; 181-191
    2392-2192
    Pojawia się w:
    World Scientific News
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Drummondin E and Flinderole B are potential inhibitors of RNA-dependent RNA polymerase of SARS-CoV-2: an in silico study
    Autorzy:
    Akhtar, N.
    Verma, H.
    Silkari, O.M.
    Upadhyay, A.K.
    Kaushik, V.
    Mannan, M.A.
    Powiązania:
    https://bibliotekanauki.pl/articles/2096249.pdf
    Data publikacji:
    2022
    Wydawca:
    Polska Akademia Nauk. Czytelnia Czasopism PAN
    Tematy:
    RNA polymerase
    SARS-CoV-2
    RNA-dependent
    Drummondin E
    Flinderole B
    Opis:
    Coronavirus disease 2019 caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has affected 235.6 million people worldwide. In the present study, RNA-dependent RNA polymerase (RdRp) (PDB Id: 6M71) of SARS-CoV-2, an essential enzyme needed for subgenomic replication and amplification of RNA, was selected. Similar to other RdRps, it is a conserved protein and a popular target for antiviral drug therapy. Based on a computational approach, potential RdRp inhibitors were identified. The absorption, distribution, metabolism, excretion, and toxicity (ADMET) of selected molecules were determined using computation tools. The potential inhibitors were docked to the RdRp and later confirmed by Molecular Dynamics (MD) using the “Flare” module of Cresset software. Drummondin E and Flinderole B had higher drug similarity scores among the compounds selected in this study. Both these compounds are noncarcinogenic, nonirritant, nontumorigenic, and nonmutagenic. Molecular docking studies showed that both compounds can bind to RdRp. The best ligand interaction patterns were validated by MD using the “Flare” module. MD was performed for the period of 100 ns with the time step of 1 fs. The simulation results suggest that Thr-680, Arg-624, Lys-676, and Val-557 are key interacting partners in the Drummondin E-RdRp complex, while Asp-618, Asp-760, Asp-623, Arg-624, and Asp-761 are the interacting partners in the Flinderole B-RdRp complex. Based on the in silico drug-likeness score; ADMET properties; and molecular simulation result, we surmise that Flinderole B and Drummondin E could impede SARS-CoV-2 genome replication and transcription by targeting the RdRp protein.
    Źródło:
    BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology; 2022, 103, 1; 53-70
    0860-7796
    Pojawia się w:
    BioTechnologia. Journal of Biotechnology Computational Biology and Bionanotechnology
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-2 z 2

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