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Virtual screening for functional foods against the main protease of 2019 novel coronavirus

Citation

Li, Binglin; Wang, Jiao; Zhang, Xiaoli; Omarini, Alejandra B. (2021), Virtual screening for functional foods against the main protease of 2019 novel coronavirus, Dryad, Dataset, https://doi.org/10.5061/dryad.j9kd51c8w

Abstract

Design and development of an effective method or technologyto combat the 2019 novel coronavirus remains a challenge. In this work, the special attention was paid on the interaction between functional foods and the main protease of 2019-nCoV. Here, 10870 ligands were employed and screened by the molecular docking, which involved 12 kinds of functional foods (carbohydrates, fat acids, phospholipids, vitamin, β-sitosterol, flavonoids, nordihydroguaiaretic acid, curcumin, nookatone, β-pinene, tincturoid, and their isomers/analogs/derivatives). Then, 60 ligands were obtained with the good docking affinity. Most of them belong to quercetin and its isomers/analogs/derivatives, which also showed the highest affinity for the main protease of 2019-nCoV. The dynamic simulation indicated that quercetin-protease and quercetin-analog-protease showed the excellent stability. Thus, quercetin may be the best candidate to prevent or inhibit the main protease of 2019-nCoV. Considering the green and white tea are rich in quercetin 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.

Funding

Key Research and Invention Program in Shaanxi Province of China, Award: 2020NY-127

Key Research and Invention Program in Shaanxi Province of China, Award: 2018NY-131