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  1. Article: Anti-COVID-19 terpenoid from marine sources: A docking, admet and molecular dynamics study.

    Sepay, Nayim / Sekar, Aishwarya / Halder, Umesh C / Alarifi, Abdullah / Afzal, Mohd

    Journal of molecular structure

    2020  Volume 1228, Page(s) 129433

    Abstract: Traditional medicines contain natural products (NPs) as main ingredient which always give new direction and paths to develop new advanced medicines. In the COVID-19 pandemic, NPs can be used or can help to find new compound against it. The SARS ... ...

    Abstract Traditional medicines contain natural products (NPs) as main ingredient which always give new direction and paths to develop new advanced medicines. In the COVID-19 pandemic, NPs can be used or can help to find new compound against it. The SARS coronavirus-2 main protease (SARS CoV-2 M
    Keywords covid19
    Language English
    Publishing date 2020-10-10
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 194476-9
    ISSN 0022-2860 ; 0377-046X
    ISSN 0022-2860 ; 0377-046X
    DOI 10.1016/j.molstruc.2020.129433
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 1205: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
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    Jg. 1995 - 2021: Lesesall (1.OG)
    ab Jg. 2022: Lesesaal (EG)

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  2. Article ; Online: Repurposing potential of Ayurvedic medicinal plants derived active principles against SARS-CoV-2 associated target proteins revealed by molecular docking, molecular dynamics and MM-PBSA studies.

    Kumar Verma, Akalesh / Kumar, Vikas / Singh, Sweta / Goswami, Bhabesh Ch / Camps, Ihosvany / Sekar, Aishwarya / Yoon, Sanghwa / Lee, Keun Woo

    Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie

    2021  Volume 137, Page(s) 111356

    Abstract: All the plants and their secondary metabolites used in the present study were obtained from Ayurveda, with historical roots in the Indian subcontinent. The selected secondary metabolites have been experimentally validated and reported as potent antiviral ...

    Abstract All the plants and their secondary metabolites used in the present study were obtained from Ayurveda, with historical roots in the Indian subcontinent. The selected secondary metabolites have been experimentally validated and reported as potent antiviral agents against genetically-close human viruses. The plants have also been used as a folk medicine to treat cold, cough, asthma, bronchitis, and severe acute respiratory syndrome in India and across the globe since time immemorial. The present study aimed to assess the repurposing possibility of potent antiviral compounds with SARS-CoV-2 target proteins and also with host-specific receptor and activator protease that facilitates the viral entry into the host body. Molecular docking (MDc) was performed to study molecular affinities of antiviral compounds with aforesaid target proteins. The top-scoring conformations identified through docking analysis were further validated by 100 ns molecular dynamic (MD) simulation run. The stability of the conformation was studied in detail by investigating the binding free energy using MM-PBSA method. Finally, the binding affinities of all the compounds were also compared with a reference ligand, remdesivir, against the target protein RdRp. Additionally, pharmacophore features, 3D structure alignment of potent compounds and Bayesian machine learning model were also used to support the MDc and MD simulation. Overall, the study emphasized that curcumin possesses a strong binding ability with host-specific receptors, furin and ACE2. In contrast, gingerol has shown strong interactions with spike protein, and RdRp and quercetin with main protease (M
    MeSH term(s) Antiviral Agents/pharmacology ; COVID-19/drug therapy ; Catechols/pharmacology ; Curcumin/pharmacology ; Drug Repositioning/methods ; Fatty Alcohols/pharmacology ; Humans ; Medicine, Ayurvedic/methods ; Molecular Docking Simulation ; Quercetin/pharmacology ; SARS-CoV-2/drug effects ; SARS-CoV-2/physiology ; Viral Proteins/antagonists & inhibitors
    Chemical Substances Antiviral Agents ; Catechols ; Fatty Alcohols ; Viral Proteins ; gingerol (925QK2Z900) ; Quercetin (9IKM0I5T1E) ; Curcumin (IT942ZTH98)
    Language English
    Publishing date 2021-02-03
    Publishing country France
    Document type Journal Article ; Meta-Analysis ; Systematic Review
    ZDB-ID 392415-4
    ISSN 1950-6007 ; 0753-3322 ; 0300-0893
    ISSN (online) 1950-6007
    ISSN 0753-3322 ; 0300-0893
    DOI 10.1016/j.biopha.2021.111356
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    In stock of ZB MED Cologne/Königswinter

    Ud II Zs.198: Show issues Location:
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    bis Jg. 2021: Bestellungen von Artikeln über das Online-Bestellformular
    ab Jg. 2022: Lesesaal (EG)

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  3. Article: Anti-COVID-19 terpenoid from marine sources: a docking, ADMET and molecular dynamics study

    Sepay, Nayim / Sekar, Aishwarya / Halder, Umesh C / Alarifi, Abdullah / Afzal, Mohd

    J Mol Struct

    Abstract: Traditional medicines contain natural products (NPs) as main ingredient which always give new direction and paths to develop new advanced medicines. In the COVID-19 pandemic, NPs can be used or can help to find new compound against it. The SARS ... ...

    Abstract Traditional medicines contain natural products (NPs) as main ingredient which always give new direction and paths to develop new advanced medicines. In the COVID-19 pandemic, NPs can be used or can help to find new compound against it. The SARS coronavirus-2 main protease (SARS CoV-2 Mpro) enzyme, arbitrate viral replication and transcription, is target here. The study show that, from the electronic features and binding affinity of all the NPs with the enzyme, the compounds with higher hydrophobicity and lower flexibility can be more favorable inhibitor. More than fifty NPs were screened for the target and one terpenoid (T3) from marine sponge Cacospongia mycofijiensis shows excellent SARS CoV-2 Mpro inhibitory activity in comparison with known peptide based inhibitors. The molecular dynamics simulation studies of the terpenoids with the protein indicates that the complex is stable and hydrogen bonds are involved during the complexation. Considering binding affinity, bioavailability, pharmacokinetics and toxicity of the compounds, it is proposed that the NP T3 can act as a potential drug candidate against COVID-19 virus.
    Keywords covid19
    Publisher WHO
    Document type Article
    Note WHO #Covidence: #846050
    Database COVID19

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  4. Article ; Online: Anti-COVID-19 terpenoid from marine sources

    Sepay, Nayim / Sekar, Aishwarya / Halder, Umesh C / Alarifi, Abdullah / Afzal, Mohd

    Journal of Molecular Structure

    A docking, admet and molecular dynamics study

    2020  , Page(s) 129433

    Keywords Inorganic Chemistry ; Organic Chemistry ; Analytical Chemistry ; Spectroscopy ; covid19
    Language English
    Publisher Elsevier BV
    Publishing country us
    Document type Article ; Online
    ZDB-ID 194476-9
    ISSN 0022-2860 ; 0377-046X
    ISSN 0022-2860 ; 0377-046X
    DOI 10.1016/j.molstruc.2020.129433
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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    In stock of ZB MED Cologne/Königswinter

    Zs.A 1205: 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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