LIVIVO - The Search Portal for Life Sciences

zur deutschen Oberfläche wechseln
Advanced search

Search results

Result 1 - 2 of total 2

Search options

  1. Article: A molecular docking study of SARS-CoV-2 main protease against phytochemicals of

    Rutwick Surya, U / Praveen, N

    Virusdisease

    2021  Volume 32, Issue 1, Page(s) 46–54

    Abstract: SARS-CoV-2, the causative virus of the Corona virus disease that was first recorded in 2019 (COVID-19), has already affected over 110 million people across the world with no clear targeted drug therapy that can be efficiently administered to the wide ... ...

    Abstract SARS-CoV-2, the causative virus of the Corona virus disease that was first recorded in 2019 (COVID-19), has already affected over 110 million people across the world with no clear targeted drug therapy that can be efficiently administered to the wide spread victims. This study tries to discover a novel potential inhibitor to the main protease of the virus, by computer aided drug discovery where various major active phytochemicals of the plant
    Supplementary information: The online version contains supplementary material available at 10.1007/s13337-021-00683-6.
    Language English
    Publishing date 2021-03-18
    Publishing country India
    Document type Journal Article
    ZDB-ID 2846993-8
    ISSN 2347-3517 ; 2347-3584
    ISSN (online) 2347-3517
    ISSN 2347-3584
    DOI 10.1007/s13337-021-00683-6
    Database MEDical Literature Analysis and Retrieval System OnLINE

    Full text online

    More links

    Kategorien

    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.

  2. Article: A molecular docking study of SARS-CoV-2 main protease against phytochemicals of Boerhavia diffusa Linn. for novel COVID-19 drug discovery

    Rutwick Surya, U / Praveen, N

    Virusdisease. 2021 Mar., v. 32, no. 1

    2021  

    Abstract: SARS-CoV-2, the causative virus of the Corona virus disease that was first recorded in 2019 (COVID-19), has already affected over 110 million people across the world with no clear targeted drug therapy that can be efficiently administered to the wide ... ...

    Abstract SARS-CoV-2, the causative virus of the Corona virus disease that was first recorded in 2019 (COVID-19), has already affected over 110 million people across the world with no clear targeted drug therapy that can be efficiently administered to the wide spread victims. This study tries to discover a novel potential inhibitor to the main protease of the virus, by computer aided drug discovery where various major active phytochemicals of the plant Boerhavia diffusa Linn. namely 2-3-4 beta-Ecdysone, Bioquercetin, Biorobin, Boeravinone J, Boerhavisterol, kaempferol, Liriodendrin, quercetin and trans-caftaric acid were docked to SAR-CoV-2 Main Protease using Molecular docking server. The ligands that showed the least binding energy were Biorobin with − 8.17 kcal/mol, Bioquercetin with − 7.97 kcal/mol and Boerhavisterol with − 6.77 kcal/mol. These binding energies were found to be favorable for an efficient docking and resultant inhibition of the viral main protease. The graphical illustrations and visualizations of the docking were obtained along with inhibition constant, intermolecular energy (total and degenerate), interaction surfaces and HB Plot for all the successfully docked conditions of all the 9 ligands mentioned. Additionally the druglikeness of the top 3 hits namely Bioquercetin, Biorobin and Boeravisterol were tested by ADME studies and Boeravisterol was found to be a suitable candidate obeying the Lipinsky’s rule. Since the main protease of SARS has been reported to possess structural similarity with the main protease of MERS, comparative docking of these ligands were also carried out on the MERS Mpro, however the binding energies for this target was found to be unfavorable for spontaneous binding. From these results, it was concluded that Boerhavia diffusa possess potential therapeutic properties against COVID-19.
    Keywords Boerhavia diffusa ; COVID-19 infection ; Severe acute respiratory syndrome coronavirus 2 ; computers ; drug therapy ; drugs ; ecdysterone ; energy ; kaempferol ; ligands ; proteinases ; quercetin ; viruses
    Language English
    Dates of publication 2021-03
    Size p. 46-54.
    Publishing place Springer India
    Document type Article
    Note NAL-AP-2-clean
    ZDB-ID 2846993-8
    ISSN 2347-3517 ; 2347-3584
    ISSN (online) 2347-3517
    ISSN 2347-3584
    DOI 10.1007/s13337-021-00683-6
    Database NAL-Catalogue (AGRICOLA)

    More links

    Kategorien

    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.

To top