Synthesis and molecular docking study of novel COVID-19 inhibitors
Yükleniyor...
Dosyalar
Tarih
2021
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Scientific Technical Research Council Turkey-Tubitak
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
In 2020, the world tried to combat the corona virus (COVID-19) pandemic. A proven treatment method specific to Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) is still not found. In this study, seven new antiviral compounds were designed for COVID-19 treatment. The ability of these compounds to inhibit COVID-19's RNA processing was calculated by the molecular docking study. It has been observed that the compounds can have high binding affinities especially against NSP12 (between -9.06 and -8.00 kcal/mol). The molecular dynamics simulation of NSP12-ZG 7 complex proved the stability of interaction. The synthesis of two most active molecules was performed by one-pot reaction and characterized by FT-IR, H-1-NMR, C-13-NMR, and mass spectroscopy. The compounds presented with their synthesis are inhibitory core structures against SARS-CoV-2 infection.
Açıklama
Anahtar Kelimeler
COVID-19, SARS-CoV-2, molecular docking study, antiviral drug, Force Field
Kaynak
Turkish Journal Of Chemistry
WoS Q Değeri
Q4
Scopus Q Değeri
Cilt
45
Sayı
3
