Volume 25, Issue 3 (In Press_ Autumn 2021)
2021, 25(3): 0-0 |
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Piri H, Hajialilo E, Hashemi Ghermezi S N, Goodarzi M T, Salemi-Bazargani S, Eghdami A. QSAR Study and Molecular Docking Simulation of Allicin Similarity as Inhibitors of Covid-19 Protease Enzyme. Journal of Inflammatory Diseases. 2021; 25 (3)
URL: http://journal.qums.ac.ir/article-1-3257-en.html
URL: http://journal.qums.ac.ir/article-1-3257-en.html
Hossein Piri1 
, Elham Hajialilo2 , Sayyed Nima Hashemi Ghermezi3 , Mohammad Taghi Goodarzi4 , Saeede Salemi-Bazargani5, Anoosh Eghdami * 6
, Elham Hajialilo2 , Sayyed Nima Hashemi Ghermezi3 , Mohammad Taghi Goodarzi4 , Saeede Salemi-Bazargani5, Anoosh Eghdami * 6
1- Cellular and Molecular Research Center, Qazvin University of Medical Sciences, Qazvin, Iran, Department of Biochemistry & Genetics, School of Medicine, Qazvin University of Medical Sciences, Qazvin, Iran.
2- Department of Parasitology and Mycology, Qazvin University of Medical Sciences, Qazvin, Iran
3- Department of Industrial, Saveh Branch, Islamic Azad University, Saveh Iran
4- Department of Biochemistry, Shahrood Branch, Islamic Azad University, Shahrood, Iran.
5- Student Research Committee, School of Medicine, Qazvin University of Medical Sciences, Qazvin, Iran.
6- Department of Biochemistry, School of Medicine, Saveh Branch, Islamic Azad University, Saveh, Iran , eghdami49@gmail.com
2- Department of Parasitology and Mycology, Qazvin University of Medical Sciences, Qazvin, Iran
3- Department of Industrial, Saveh Branch, Islamic Azad University, Saveh Iran
4- Department of Biochemistry, Shahrood Branch, Islamic Azad University, Shahrood, Iran.
5- Student Research Committee, School of Medicine, Qazvin University of Medical Sciences, Qazvin, Iran.
6- Department of Biochemistry, School of Medicine, Saveh Branch, Islamic Azad University, Saveh, Iran , eghdami49@gmail.com
Abstract: (78 Views)
Background & Objective: We performed structure-activity studies upon an extended series of 36 compounds of allicin derivatives by anti-virus biological activities in COVID-19 main protease.
Methods: For this aim, we used the QSAR methods, analysis of correlations and multiple linear regressions, and a significant collection of six molecular descriptors such as constitutional and Molecular topology descriptors.
Findings: In the present descriptive-analytic study, the information on the structure of drugs, the COVID-19 protease enzyme, and the Allicin derivatives was received from the databases such as Protein Data Bank (PDB) and PubChem. Then, molecular docking was done by iGEMDOCK 2.1 software.
Conclusion: The Obtained Multi-Parametric Model, when a different class of molecular descriptors was used, led to a correlation coefficient close to 0.89 which indicated that the model was satisfactory for the prediction of anti-viruses activity of substituted allicin and the same compounds.
Methods: For this aim, we used the QSAR methods, analysis of correlations and multiple linear regressions, and a significant collection of six molecular descriptors such as constitutional and Molecular topology descriptors.
Findings: In the present descriptive-analytic study, the information on the structure of drugs, the COVID-19 protease enzyme, and the Allicin derivatives was received from the databases such as Protein Data Bank (PDB) and PubChem. Then, molecular docking was done by iGEMDOCK 2.1 software.
Conclusion: The Obtained Multi-Parametric Model, when a different class of molecular descriptors was used, led to a correlation coefficient close to 0.89 which indicated that the model was satisfactory for the prediction of anti-viruses activity of substituted allicin and the same compounds.
Article number: 4
Type of Study: Research |
Subject:
Biochemistry
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