Prediction of Proteins Associated with COVID-19 Based Ligand Designing and Molecular Modeling
Yazarlar (4)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Central Tehran Branch, İran
Rahim Esmkhani
Islamic Azad University, İran
Islamic Azad University, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Central Tehran Branch, İran
Sara Shahriari Islamic Azad University, Central Tehran Branch, İran
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | CMES Computer Modeling in Engineering and Sciences (Q2) | ||
| Dergi ISSN | 1526-1492 Dergi Bilgileri (2020) | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2020 |
| Cilt / Sayı / Sayfa | 125 / 3 / 907–926 | DOI | 10.32604/cmes.2020.012846 |
| UAK Araştırma Alanları |
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| Özet |
| Current understanding about how the virus that causes COVID-19 spreads is largely based on what is known about similar coronaviruses. Some of the Natural products are suitable drugs against SARS-CoV-2 main protease. For recognizing a strong inhibitor, we have accomplished docking studies on the major virus protease with 4 natural product species as anti COVID-19 (SARS-CoV-2), namely “Vidarabine”, “Cytarabine”, “Gemcitabine” and “Matrine” which have been extracted from Gillan's leaves plants. These are known as Chuchaq, Trshvash, Cote-Couto and Khlvash in Iran. Among these four studied compounds, Cytarabine appears as a suitable compound with high effectiveness inhibitors to this protease. Finally by this work we present a method on the Computational Prediction of Protein Structure Associated with COVID-19 Based Ligand Design and Molecular Modeling. By this investigation, auto dock software (iGEM-DOCK) has been used and via this tool, the suitable receptors can be distinguished in whole COVID-19 component structures for forming a complex. “iGEMDOCK” is suitable to define the binding site quickly. With docking simulation and NMR investigation, we have demonstrated these compounds exhibit a suitable binding energy around 9 Kcal/mol with various ligand proteins modes in the binding to COVID-19 viruses. However, these data need further evaluation for repurposing these drugs against COVID-19 viruses, in both vivo & vitro. |
| Anahtar Kelimeler |
| Angiotensin converting enzyme-2 | COVID-19 | Gillan's leaves plants | Protease domain | Receptor binding domain |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 3 |
| Scopus | 4 |