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) | ||
| Dergi Tarandığı Indeksler | SCI-Exp, SCOPUS, Curation, Current Contents Engineering Computing & Technology, Essential Science Indicators, Pdf2xml, Pdf2xml, Reference Master, Sophia | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2020 |
| Kabul Tarihi | 29-10-2020 | Yayınlanma Tarihi | 01-01-2020 |
| Cilt / Sayı / Sayfa | 125 / 3 / 907–926 | DOI | 10.32604/cmes.2020.012846 |
| Makale Linki | https://jcchems.com/index.php/JCCHEMS/article/view/1907 | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| Towards to recognize a strong inhibitor we 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” from which are extractive from Gillan’s leaves plants. These are known as Chuchaq, Trshvash, Cote-Couto and Khlvash in Iran. Among these four studied compounds, Cytarabine appear as suitable compound with high effectiveness inhibitors to this protease. With docking simulation and NMR investigation we 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 in both, vivo & vitro evaluation for repurposing these drugs against COVID-19 viruses. |
| 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 |
| Google Scholar | 4 |