info:eu-repo/semantics/article
Virtual screening for functional foods against the main protease of SARS-CoV-2
Fecha
2020-09Registro en:
Wang, Jiao; Zhang, Xiaoli; Omarini, Alejandra Beatriz; Li, Binglin; Virtual screening for functional foods against the main protease of SARS-CoV-2; Wiley Blackwell Publishing, Inc; Journal Of Food Biochemistry; 9-2020; 1-11
0145-8884
CONICET Digital
CONICET
Autor
Wang, Jiao
Zhang, Xiaoli
Omarini, Alejandra Beatriz
Li, Binglin
Resumen
The special attention was paid on the interaction between functional foods and the main protease of severe acute respiratory syndrome coronavirus (SARS-CoV-2). Here, 10,870 ligands were employed and screened by the molecular docking, which involved 12 kinds of functional foods (carbohydrates, fatty acids, phospholipids, vitamin, β-sitosterol, flavonoids, nordihydroguaiaretic acid, curcumin, nootkatone, β-pinene, tincturoid, betulinic acid, and their isomers/analogs/derivatives). Then, 60 ligands were obtained with the good docking affinity. Most of them belong to quercetrin and its isomers/analogs/derivatives, which also showed the highest affinity for the main protease of SARS-CoV-2. The dynamic simulation indicated that quercetrin-protease and quercetrin-analog-protease showed the excellent stability. Compared with reported docking results, quercetrin should be the best inhibitor for the main protease of SARS-CoV-2. Considering the green and white tea are rich in quercetrin and its isomers/analogs/derivatives, tea and relative beverages may become a good option to regulate our metabolism and help us to overcome this special time.