Search results for "in-silico studies"

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Deciphering the Potential of Pre and Pro-Vitamin D of Mushrooms against Mpro and PLpro Proteases of COVID-19: An In Silico Approach

2022

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 D2), 7-dehydrocholesterol (provitamin-D3), 22,23-dihydroergocalciferol (provitamin-D4), cholecalciferol (vitamin-D3), and ergocalciferol (vitamin D2) were screened against Mpro and PLpro. Molecular docking analyses of the generated bioactive protease complexes unr…

Pharmaceutical Scienceedible mushroomsMolecular Dynamics SimulationViral Nonstructural ProteinsAnalytical Chemistrypro-vitamin-DErgosterolDrug DiscoveryEndopeptidasespre-vitamin-DHumansProtease InhibitorsPhysical and Theoretical ChemistryVitamin DSARS-CoV-2Organic ChemistryProvitaminsin-silico studiesSettore CHIM/08 - Chimica FarmaceuticaCOVID-19 Drug TreatmentMolecular Docking SimulationChemistry (miscellaneous)Molecular MedicineAgaricalesedible mushrooms; SARS-CoV-2; pre-vitamin-D; pro-vitamin-D; in-silico studiesPeptide HydrolasesMolecules; Volume 27; Issue 17; Pages: 5620
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