Journal
SOUTH AFRICAN JOURNAL OF BOTANY
Volume 141, Issue -, Pages 278-289Publisher
ELSEVIER
DOI: 10.1016/j.sajb.2021.05.018
Keywords
Coconut waste; Stilbene dimmers; SARS-CoV-2; Molecular docking; Molecular dynamics; M-pro; PLpro
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Funding
- Science and Technology Development Fund, STDF, Egypt [5480, 7972]
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Eleven compounds were extracted from the ethyl acetate extract of Cocos nucifera L endocarp, and four of them showed remarkable binding affinities towards critical components of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2).
Eleven compounds were isolated from the ethyl acetate extract of Cocos nucifera L endocarp, jezonofol 1, scirpusin A 2, cassigarol G 3, maackin A 4, threoguiacyl glycerol-8'-vanillic acid ether 5, erythroguiacyl glycerol-8'-vanillic acid ether 6, apigenin-7-O-beta-D-glucoside 7, piceatannol 8, p-hydroxy-benzoic acid 9, protocatechuic acid 10 and vanillic acid 11. Compounds 1-7 were isolated for the first time from the plant. The isolated compounds were virtually screened against four critical components of severe acute respiratory syndrome corona virus 2 (SARS-CoV-2), the main protease (M-pro), papain-like protease (PLpro), nonstructural protein 13 (nsp13) and RNA dependent RNA polymerase (Rd(Rp)). Stilbene dimers 1-4 showed remarkable binding affinities towards the investigated targets (binding energy
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