نوع مقاله : پژوهشی- فارسی
نویسندگان
1 گروه علوم زیستی، دانشکده علوم، دانشگاه کردستان، سنندج، ایران
2 گروه میکروبیولوژی، دانشکده علوم زیستی، دانشگاه الزهرا، تهران، ایران
چکیده
کلیدواژهها
موضوعات
عنوان مقاله [English]
نویسندگان [English]
Introduction: It has been more than two years since the outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) in Wuhan, China. The SARS-CoV-2 has created an unprecedented pandemic (COVID-19) in the modern era and challenged all the scientific, economic, and social structures of the world. Extensive worldwide research has been conducted to study the structure and function of the SARS-CoV-2 spike protein since the beginning of the pandemic. Due to the great importance of spike protein SARS-CoV-2, it was tried to study its structure and interaction with cellular receptors using bioinformatics tools in this study. Furthermore, the effects of different SARS-CoV-2 variants on existing drugs and vaccines were reviewed.
Materials and methods: The bioinformatics methods and molecular docking was used to study the binding function of spike protein to its various cellular receptors in the human body. HDOCK web server was used to perform the molecular docking process and in the next step, PDBsum web server was used for post-docking checks and to ensure the accuracy of the obtained data. PyMOL software was also used to study and visualize replacement and deletion mutations in the spike protein.
Results: These massive mutations cause extensive changes in the structure and function of the spike protein. Based on the data obtained from molecular docking and comparing the energy level (docking score) of spike protein binding of different variants of the virus with different cellular receptors, indicate a high tendency of the spike protein to bind, with lower energy levels and more stable, to KREMEN1 receptor than the main ACE2 receptor. The level of spike protein binding energy levels of different virus variants was almost similar to other receptors (except the KREMEN1 receptor) or slightly different from the spike protein binding energy levels with main ACE2 receptor.
کلیدواژهها [English]
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