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- W3136680111 abstract "Background: Accessing COVID-19 vaccines is a challenge despite successful clinical trials. This burdens the COVID-19 treatment gap, thereby requiring accelerated discovery of anti-SARS-CoV-2 agents. Thus, this study explored the potential of anti-HIV reverse transcriptase (RT) phytochemicals as inhibitors of SARS-CoV-2 non-structural proteins (nsps) by targeting in silico key sites in the structures of SARS-CoV-2 nsps. Moreover, structures of the anti-HIV compounds were considered for druggability and toxicity. 104 anti-HIV phytochemicals were subjected to molecular docking with papain-like protease (nsp3), 3-chymotrypsin-like protease (nsp5), RNA-dependent RNA polymerase (nsp12), helicase (nsp13), SAM-dependent 2’- O- methyltransferase (nsp16) and its cofactor (nsp10), and endoribonuclease (nsp15). Drug-likeness and ADME (absorption, distribution, metabolism, and excretion) properties of the top ten compounds per nsp were predicted using SwissADME. Their toxicity was also determined using OSIRIS Property Explorer. Results: Among the twenty-seven top-scoring compounds, the polyphenolic natural products amentoflavone ( 1 ), robustaflavone ( 4 ), punicalin ( 9 ), volkensiflavone ( 11 ), rhusflavanone ( 13 ), morelloflavone ( 14 ), hinokiflavone ( 15 ), and michellamine B ( 19 ) were multi-targeting and had the strongest affinities to at least two of the nsps (Binding Energy = -7.7 to -10.8 kcal/mol). Friedelin ( 2 ), pomolic acid ( 5 ), ursolic acid ( 10 ), garcisaterpenes A ( 12 ), hinokiflavone ( 15 ), and digitoxigenin-3- O- glucoside ( 17 ) were computationally druggable. Moreover, compounds 5 and 17 showed good gastrointestinal absorptive property. Most of the compounds were also predicted to be non-toxic. Conclusions: Twenty anti-HIV RT phytochemicals showed multi-targeting inhibitory potential against SARS-CoV-2 nsp3, 5, 10, 12, 13, 15, and 16, and can therefore be used as prototypes for anti-COVID-19 drug design." @default.
- W3136680111 created "2021-03-29" @default.
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- W3136680111 date "2021-03-01" @default.
- W3136680111 modified "2023-09-26" @default.
- W3136680111 title "Repurposing Multi-Targeting Plant Natural Product Scaffolds In Silico Against SARS-CoV-2 Non-Structural Proteins Implicated in Viral Pathogenesis" @default.
- W3136680111 doi "https://doi.org/10.26434/chemrxiv.14125433.v1" @default.
- W3136680111 hasPublicationYear "2021" @default.
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