مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

video

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

sound

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Persian Version

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

View:

30
مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Download:

24
مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Cites:

Information Journal Paper

Title

Quantitative Structure-Activity Relationships and Molecular Docking Simulation of Allicin Compounds as Inhibitors of COVID-19 Protease Enzyme

Pages

  161-168

Abstract

 Background: Coronavirus (CoV) is a group of viruses that cause disease in humans and animals. These viruses contain crown-shaped spike glycoproteins on their surface. Objective: We conducted a quantitative structure-activity relationship (QSAR) study on a series of 36 compounds of Allicin to assess their antiviral activities against the main protease of COVID-19. Methods: In the present descriptive-analytic study, the information on the structure of compounds, the COVID-19 protease enzyme, and the Allicin derivatives was obtained from the databases such as the Research Collaboratory for Structural Bioinformatics’,Protein Data Bank (PDB) and PubChem. The QSAR method, analysis of correlations and multiple linear regressions were carried out. Six molecular descriptors such as constitutional and molecular topology descriptors were selected for the model. Finally, molecular docking was performed in iGEMDOCK 2. 1 software. Results: The obtained multi-parametric model reported a correlation coefficient of about 0. 89, indicating that the model was able to satisfactory predict the antiviral activity of Allicin compounds. Conclusion: The findings obtained can be valuable in designing, synthesizing, and developing novel antiviral agents with Allicin-based scaffold.

Cites

  • No record.

    • References

    Cite

    APA: Copy

    HAJIALILO, ELHAM, Hashemi Ghermezi, Sayyed Nima, GOODARZI, MOHAMMAD TAGHI, Salemi Bazargani, Saeede, & EGHDAMI, ANOOSH. (2021). Quantitative Structure-Activity Relationships and Molecular Docking Simulation of Allicin Compounds as Inhibitors of COVID-19 Protease Enzyme. JOURNAL OF INFLAMMATORY DISEASES (THE JOURNAL OF QAZVIN UNIVERSITY OF MEDICAL SCIENCES), 25(3), 161-168. SID. https://sid.ir/paper/995304/en

    Vancouver: Copy

    HAJIALILO ELHAM, Hashemi Ghermezi Sayyed Nima, GOODARZI MOHAMMAD TAGHI, Salemi Bazargani Saeede, EGHDAMI ANOOSH. Quantitative Structure-Activity Relationships and Molecular Docking Simulation of Allicin Compounds as Inhibitors of COVID-19 Protease Enzyme. JOURNAL OF INFLAMMATORY DISEASES (THE JOURNAL OF QAZVIN UNIVERSITY OF MEDICAL SCIENCES)[Internet]. 2021;25(3):161-168. Available from: https://sid.ir/paper/995304/en

    IEEE: Copy

    ELHAM HAJIALILO, Sayyed Nima Hashemi Ghermezi, MOHAMMAD TAGHI GOODARZI, Saeede Salemi Bazargani, and ANOOSH EGHDAMI, “Quantitative Structure-Activity Relationships and Molecular Docking Simulation of Allicin Compounds as Inhibitors of COVID-19 Protease Enzyme,” JOURNAL OF INFLAMMATORY DISEASES (THE JOURNAL OF QAZVIN UNIVERSITY OF MEDICAL SCIENCES), vol. 25, no. 3, pp. 161–168, 2021, [Online]. Available: https://sid.ir/paper/995304/en

    Related Journal Papers

  • No record.

    • Related Seminar Papers

  • No record.

    • Related Plans

  • No record.

    • Recommended Workshops






    Move to top
    telegram sharing button
    whatsapp sharing button
    linkedin sharing button
    twitter sharing button
    email sharing button
    email sharing button
    email sharing button
    sharethis sharing button