Natural coumarins as potential anti-SARS-CoV-2 agents supported by docking analysis

Abstract

Potential of coumarins against Covid-19.

Alkaloids and Alkaloid-Like Compounds are Potential Scaffolds of Antiviral Agents against SARS-CoV-2 (COVID-19) Virus

“…An independent docking analysis also revealed that glycycoumarin (77) and isodispar B (78) were promising coumarins against COVID-19 virus (Figure 18). 88 Moreover, a few additional coumarins were proposed to be potential protease inhibitors of COVID-19 virus as revealed by in silico molecular docking. 89 The prediction by these computational methods underscores the importance of chromene (72) and coumarin (73) core structures as antiviral drug candidates.…”

“…, and dihydroergotamine (88) product, toxoflavin (86) (Figure 20), isolated from Gram-negative bacteria, Burkholderia gladioli and Burkholderia glumae, 101,102 and it was reported to have broad-spectrum of antifungal activity. 102 Fascaplysin ( 84) is a marine natural product, which was isolated as an antimicrobial pigment from the marine sponge Fascaplysinopsis sp.…”

“…104 The derivative of beta-lapachone (85), namely ARQ 761, had reached phase I clinical trial for the treatment of cancer, and it exerted the activity through the expression of NAD(P)H:quinone oxidoreductase 1 in cancer cells. 105 The study on virtual screening of 970,000 chemical compounds against the ATP-binding site of Nsp13 helicase ATPase revealed that ergotamine (87) and dihydroergotamine (88) were potential inhibitors of Nsp13 helicase ATPase of SARS-CoV-2 virus (Figure 20). 63 Ergotamine ( 87) is an alkaloid produced by the fungus, Claviceps purpurea, while dihydroergotamine (88) a semi-synthetic derivative prepared from ergotamine (87).…”

<i>Morinda citrifolia</i> (Noni) Fruit Juice Inhibits SARS-CoV-2 Spike Protein Binding of Angiotensin-Converting Enzyme 2 (ACE2)

“…Scopoletin, rutin, quercetin and kaempferol are present in noni fruit and juice [32] [33]. In silico studies (computer modeling or simulation) have revealed that scopoletin and related compounds have structural properties that allow it to bind to and inhibit SARS-CoV-2 main protease (Mpro) as well as interact with ACE2, thereby interfering with spike protein-ACE2 recognition [34] [35] [36]. Rutin exhibited potent spike protein binding and anti-Mpro activity in molecular docking studies [37] [38].…”

Aurasperone A Inhibits SARS CoV-2 In Vitro: An Integrated In Vitro and In Silico Study

“…We investigated the antiviral activity of the isolated compound against SARS-CoV-2 together with other compounds isolated in our previous study [ 15 ] including four naphthopyrones, namely, flavasperone ( 1 ), rubrofusarin B ( 2 ), aurasperone A ( 3 ), fonsecinone A ( 4 ) and aspernigrin A alkaloid ( 5 ). Several in silico techniques, including molecular docking, molecular dynamics simulations (MDS), and end-state thermodynamics, are widely used as valuable tools for explaining the biological activities and the binding ability of the tested molecules to important therapeutic targets [ 16 , 17 , 18 ]. SARS-CoV-2 has two proteases, the main protease (M pro ), and the papain-like protease (PL pro ), which are essential for processing the viral non-functional proteins, and they are among the most important therapeutic targets used for the treatment of COVID-19 [ 19 , 20 , 21 ].…”