مجله علمی دانشگاه علوم پزشکی قزوین، جلد ۲۵، شماره ۳، صفحات ۰-۰

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عنوان انگلیسی QSAR Study and Molecular Docking Simulation of Allicin Similarity as Inhibitors of Covid-19 Protease Enzyme
چکیده انگلیسی مقاله 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.
کلیدواژه‌های انگلیسی مقاله Quantitative Structure-Activity Relationship, COVID-19, Allicin, Protease Inhibitors

نویسندگان مقاله | Hossein Piri
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.


| Elham Hajialilo
Department of Parasitology and Mycology, Qazvin University of Medical Sciences, Qazvin, Iran


| Sayyed Nima Hashemi Ghermezi
Department of Industrial, Saveh Branch, Islamic Azad University, Saveh Iran


| Mohammad Taghi Goodarzi
Department of Biochemistry, Shahrood Branch, Islamic Azad University, Shahrood, Iran.


| Saeede Salemi-Bazargani
Student Research Committee, School of Medicine, Qazvin University of Medical Sciences, Qazvin, Iran.


| Anoosh Eghdami
Department of Biochemistry, School of Medicine, Saveh Branch, Islamic Azad University, Saveh, Iran



نشانی اینترنتی http://journal.qums.ac.ir/browse.php?a_code=A-10-1249-5&slc_lang=en&sid=1
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کد مقاله (doi)
زبان مقاله منتشر شده en
موضوعات مقاله منتشر شده Biochemistry
نوع مقاله منتشر شده Research
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