In silico evaluation of COVID-19 main protease interactions with honeybee natural products for discovery of high potential antiviral compounds
| Autor: | Aram Rezaei, Ali Ramazani, Sajad Moradi, Armin Zarei, Ahmad Sattari, Saeed Pourmand |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Biological Products
2019-20 coronavirus outbreak Protease Coronavirus disease 2019 (COVID-19) SARS-CoV-2 Chemistry Drug discovery Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) In silico medicine.medical_treatment Organic Chemistry Plant Science Computational biology Bees Antiviral Agents Biochemistry COVID-19 Drug Treatment Analytical Chemistry Molecular Docking Simulation medicine Animals Protease Inhibitors High potential Peptide Hydrolases |
| Zdroj: | Natural Product Research. 36:4254-4260 |
| ISSN: | 1478-6427 1478-6419 |
| Popis: | This research investigates antiviral potential of extracted honeybee products against COVID-19 main protease (Mpro) by computational methods. The crystal structure of COVID-19 Mpro was obtained from the protein data bank. Six synthetic drugs with antiviral properties were used as control samples in order to compare the results with those of natural ligands. The six honeybee components, namely 3,4,5-Tricaffeoylquinic acid, Kaempferol-3-O-glucoside, (E)-2′-Geranyl-3′,4′,7-Trihydroxyflavanone, 6-Cinnamylchrysin, (+)-Pinoresinol, and (24E)-3-Oxo-27,28-dihydroxycycloart-24-en-26-oic acid, have represented the lowest binding energies of −9.0, −8.5, −8.2, −7.8, −7.7, −7.3 and −6.7 Kcal/mol, respectively. These natural inhibitors were then picked for further investigations on their pharmacokinetic features. Also a 150 ns of Molecular dynamics simulations were carried out in order to evaluate their effects on protein structure and dynamics. The 3, 4, 5-Tricaffeoylquinic acid is hopefully proposed for COVID-19 Mpro inhibition if further in vitro, in vivo, and clinical trial studies will approve its effectiveness against COVID-19. |
| Databáze: | OpenAIRE |
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