LIVIVO - The Search Portal for Life Sciences

zur deutschen Oberfläche wechseln
Advanced search

Search results

Result 1 - 5 of total 5

Search options

  1. Article ; Online: Exploration of Microbially Derived Natural Compounds against Monkeypox Virus as Viral Core Cysteine Proteinase Inhibitors.

    Dubey, Amit / Alawi, Maha M / Alandijany, Thamir A / Alsaady, Isra M / Altwaim, Sarah A / Sahoo, Amaresh Kumar / Dwivedi, Vivek Dhar / Azhar, Esam Ibraheem

    Viruses

    2023  Volume 15, Issue 1

    Abstract: Monkeypox virus (MPXV) is a member of ... ...

    Abstract Monkeypox virus (MPXV) is a member of the
    MeSH term(s) Humans ; Cysteine Proteinase Inhibitors ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Mpox (monkeypox) ; Monkeypox virus/drug effects ; Peptide Hydrolases ; Biological Products/pharmacology ; Antiviral Agents/pharmacology
    Chemical Substances Cysteine Proteinase Inhibitors ; Peptide Hydrolases (EC 3.4.-) ; Biological Products ; Antiviral Agents
    Language English
    Publishing date 2023-01-16
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2516098-9
    ISSN 1999-4915 ; 1999-4915
    ISSN (online) 1999-4915
    ISSN 1999-4915
    DOI 10.3390/v15010251
    Database MEDical Literature Analysis and Retrieval System 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 ; Online: Prevalence of permethrin-resistant kdr mutation in head lice (

    Alsaady, Isra M / Altwaim, Sarah / Gattan, Hattan S / Alghanmi, Maimonah / Zawawi, Ayat / Ahmedah, Hanadi / Wakid, Majed H / Azhar, Esam I

    PeerJ

    2023  Volume 11, Page(s) e16273

    Abstract: ... Head ... ...

    Abstract Head lice
    MeSH term(s) Animals ; Humans ; Child ; Permethrin/pharmacology ; Pediculus/genetics ; Saudi Arabia/epidemiology ; Insecticides/pharmacology ; Prevalence ; Lice Infestations/epidemiology ; Mutation/genetics ; Students
    Chemical Substances Permethrin (509F88P9SZ) ; Insecticides
    Language English
    Publishing date 2023-10-25
    Publishing country United States
    Document type Journal Article
    ZDB-ID 2703241-3
    ISSN 2167-8359 ; 2167-8359
    ISSN (online) 2167-8359
    ISSN 2167-8359
    DOI 10.7717/peerj.16273
    Database MEDical Literature Analysis and Retrieval System 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.

  3. Article ; Online: Cheminformatics Strategies Unlock Marburg Virus VP35 Inhibitors from Natural Compound Library.

    Alsaady, Isra M / Bajrai, Leena H / Alandijany, Thamir A / Gattan, Hattan S / El-Daly, Mai M / Altwaim, Sarah A / Alqawas, Rahaf T / Dwivedi, Vivek Dhar / Azhar, Esam I

    Viruses

    2023  Volume 15, Issue 8

    Abstract: The Ebola virus and its close relative, the Marburg virus, both belong to the family Filoviridae and are highly hazardous and contagious viruses. With a mortality rate ranging from 23% to 90%, depending on the specific outbreak, the development of ... ...

    Abstract The Ebola virus and its close relative, the Marburg virus, both belong to the family Filoviridae and are highly hazardous and contagious viruses. With a mortality rate ranging from 23% to 90%, depending on the specific outbreak, the development of effective antiviral interventions is crucial for reducing fatalities and mitigating the impact of Marburg virus outbreaks. In this investigation, a virtual screening approach was employed to evaluate 2042 natural compounds for their potential interactions with the VP35 protein of the Marburg virus. Average and worst binding energies were calculated for all 20 poses, and compounds that exhibited binding energies <-6 kcal/mol in both criteria were selected for further analysis. Based on binding energies, only six compounds (Estradiol benzoate, INVEGA (paliperidone), Isosilybin, Protopanaxadiol, Permethrin, and Bufalin) were selected for subsequent investigations, focusing on interaction analysis. Among these selected compounds, Estradiol benzoate, INVEGA (paliperidone), and Isosilybin showed strong hydrogen bonds, while the others did not. In this study, the compounds Myricetin, Isosilybin, and Estradiol benzoate were subjected to a molecular dynamics (MD) simulation and free binding energy calculation using MM/GBSA analysis. The reference component Myricetin served as a control. Estradiol benzoate exhibited the most stable and consistent root-mean-square deviation (RMSD) values, whereas Isosilybin showed significant fluctuations in RMSD. The compound Estradiol benzoate exhibited the lowest ΔG binding free energy (-22.89 kcal/mol), surpassing the control compound's binding energy (-9.29 kcal/mol). Overall, this investigation suggested that Estradiol benzoate possesses favorable binding free energies, indicating a potential inhibitory mechanism against the VP35 protein of the Marburg virus. The study proposes that these natural compounds could serve as a therapeutic option for preventing Marburg virus infection. However, experimental validation is required to further corroborate these findings.
    MeSH term(s) Marburgvirus ; Cheminformatics ; Paliperidone Palmitate ; Gene Library ; Ebolavirus
    Chemical Substances Paliperidone Palmitate (R8P8USM8FR)
    Language English
    Publishing date 2023-08-15
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2516098-9
    ISSN 1999-4915 ; 1999-4915
    ISSN (online) 1999-4915
    ISSN 1999-4915
    DOI 10.3390/v15081739
    Database MEDical Literature Analysis and Retrieval System 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.

  4. Article ; Online: A Multifaceted Computational Approach to Understanding the MERS-CoV Main Protease and Brown Algae Compounds' Interaction.

    Gattan, Hattan S / Mahmoud Alawi, Maha / Bajrai, Leena H / Alandijany, Thamir A / Alsaady, Isra M / El-Daly, Mai M / Dwivedi, Vivek Dhar / Azhar, Esam I

    Marine drugs

    2023  Volume 21, Issue 12

    Abstract: Middle East Respiratory Syndrome (MERS) is a viral respiratory disease caused b a special type of coronavirus called MERS-CoV. In the search for effective substances against the MERS-CoV main protease, we looked into compounds from brown algae, known for ...

    Abstract Middle East Respiratory Syndrome (MERS) is a viral respiratory disease caused b a special type of coronavirus called MERS-CoV. In the search for effective substances against the MERS-CoV main protease, we looked into compounds from brown algae, known for their medicinal benefits. From a set of 1212 such compounds, our computer-based screening highlighted four-CMNPD27819, CMNPD1843, CMNPD4184, and CMNPD3156. These showed good potential in how they might attach to the MERS-CoV protease, comparable to a known inhibitor. We confirmed these results with multiple computer tests. Studies on the dynamics and steadiness of these compounds with the MERS-CoV protease were performed using molecular dynamics (MD) simulations. Metrics like RMSD and RMSF showed their stability. We also studied how these compounds and the protease interact in detail. An analysis technique, PCA, showed changes in atomic positions over time. Overall, our computer studies suggest brown algae compounds could be valuable in fighting MERS. However, experimental validation is needed to prove their real-world effectiveness.
    MeSH term(s) Humans ; Middle East Respiratory Syndrome Coronavirus ; Viral Proteins ; Coronavirus Infections/drug therapy ; Endopeptidases ; Peptide Hydrolases/pharmacology
    Chemical Substances Viral Proteins ; Endopeptidases (EC 3.4.-) ; Peptide Hydrolases (EC 3.4.-)
    Language English
    Publishing date 2023-11-30
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2175190-0
    ISSN 1660-3397 ; 1660-3397
    ISSN (online) 1660-3397
    ISSN 1660-3397
    DOI 10.3390/md21120626
    Database MEDical Literature Analysis and Retrieval System 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.

  5. Article ; Online: Investigating the Mechanism of Action of Anti-Dengue Compounds as Potential Binders of Zika Virus RNA-Dependent RNA Polymerase.

    Alandijany, Thamir A / El-Daly, Mai M / Tolah, Ahmed M / Bajrai, Leena H / Khateb, Aiah M / Alsaady, Isra M / Altwaim, Sarah A / Dubey, Amit / Dwivedi, Vivek Dhar / Azhar, Esam I

    Viruses

    2023  Volume 15, Issue 7

    Abstract: The World Health Organization (WHO) has designated the Zika virus (ZIKV) as a significant risk to the general public's health. Currently, there are no vaccinations or medications available to treat or prevent infection with the Zika virus. Thus, it is ... ...

    Abstract The World Health Organization (WHO) has designated the Zika virus (ZIKV) as a significant risk to the general public's health. Currently, there are no vaccinations or medications available to treat or prevent infection with the Zika virus. Thus, it is urgently required to develop a highly efficient therapeutic molecule. In the presented study, a computationally intensive search was carried out to identify potent compounds that have the potential to bind and block the activity of ZIKV NS5 RNA-dependent RNA polymerase (RdRp). The anti-dengue chemical library was subjected to high-throughput virtual screening and MM/GBSA analysis in order to rate the potential candidates. The top three compounds were then chosen. According to the MM/GBSA analysis, compound 127042987 from the database had the highest binding affinity to the protein with a minimum binding free energy of -77.16 kcal/mole. Compound 127042987 had the most stable RMSD trend and the greatest number of hydrogen bond interactions when these chemical complexes were evaluated further under a 100 ns molecular dynamics simulation. Compound 127042987 displayed the best binding free energy (GBind) of -96.50 kcal/mol, surpassing the native ligand binding energy (-66.17 kcal/mole). Thereafter, an MM/GBSA binding free energy study was conducted to validate the stability of selected chemical complexes. Overall, this study illustrated that compound 127042987 showed preferred binding free energies, suggesting a possible inhibitory mechanism against ZIKV-RdRp. As per this study, it was proposed that compound 127042987 could be used as a therapeutic option to prevent Zika virus infection. These compounds need to be tested in experiments for further validation.
    MeSH term(s) Humans ; Zika Virus/genetics ; Antiviral Agents/chemistry ; RNA-Dependent RNA Polymerase/genetics ; Zika Virus Infection/drug therapy ; Molecular Dynamics Simulation ; Molecular Docking Simulation
    Chemical Substances Antiviral Agents ; RNA-Dependent RNA Polymerase (EC 2.7.7.48)
    Language English
    Publishing date 2023-07-04
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2516098-9
    ISSN 1999-4915 ; 1999-4915
    ISSN (online) 1999-4915
    ISSN 1999-4915
    DOI 10.3390/v15071501
    Database MEDical Literature Analysis and Retrieval System 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.

To top