期刊
MOLECULES
卷 27, 期 17, 页码 -出版社
MDPI
DOI: 10.3390/molecules27175620
关键词
edible mushrooms; SARS-CoV-2; pre-vitamin-D; pro-vitamin-D; in-silico studies
资金
- University of Palermo [FFR-D15-161363]
This study investigated the effect of pre and pro-vitamin D bioactives from edible mushrooms on the proteases of SARS-CoV-2. The results showed that ergosterol in mushrooms had the strongest binding ability to the viral proteases, indicating the potential role of bioactives in mushrooms as nutraceuticals against COVID-19.
Vitamin D's role in combating the SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2), the virus causing COVID-19, has been established in unveiling viable inhibitors of COVID-19. The current study investigated the role of pre and pro-vitamin D bioactives from edible mushrooms against Mpro and PLpro proteases of SARS-CoV-2 by computational experiments. The bioactives of mushrooms, specifically ergosterol (provitamin D-2), 7-dehydrocholesterol (provitamin-D-3), 22,23-dihydroergocalciferol (provitamin-D-4), cholecalciferol (vitamin-D-3), and ergocalciferol (vitamin D-2) were screened against Mpro and PLpro. Molecular docking analyses of the generated bioactive protease complexes unravelled the differential docking energies, which ranged from -7.5 kcal/mol to -4.5 kcal/mol. Ergosterol exhibited the lowest binding energy (-7.5 kcal/mol) against Mpro and PLpro (-5.9 kcal/mol). The Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) and MD simulation analyses indicated that the generated complexes were stable, thus affirming the putative binding of the bioactives to viral proteases. Considering the pivotal role of vitamin D bioactives, their direct interactions against SARS-CoV-2 proteases highlight the promising role of bioactives present in mushrooms as potent nutraceuticals against COVID-19.
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