Interrelated Mechanism by Which the Methide Quinone Celastrol, Obtained from the Roots of Tripterygium wilfordii, Inhibits Main Protease 3CLpro of COVID-19 and Acts as Superoxide Radical Scavenger
Abstract
:1. Introduction
2. Results and Discussion
2.1. X-ray Diffraction
2.2. Electrochemistry
2.3. DFT Antioxidant Properties
2.4. Docking the Protease COVID-19 3CLpro
3. Materials and Methods
3.1. Chemicals
3.2. Equipment
3.3. RRDE Study
3.4. Diffraction Study
3.5. Computational Study
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Chemical formula | 2(C29H38O4) (CHCl3 solvent) | |
Formula weight | 450.6 g/mol | |
Temperature | 125(2) K | |
Wavelength | 1.54178 Å | |
Crystal system | orthorhombic | |
Space group | P 21 21 21 | |
Unit cell dimensions | a = 12.3174(19) Å | |
b = 19.764(4) Å | α = 90° | |
c = 22.017(3) Å | β = 90° | |
Volume | 5359.8(17) Å3 | γ = 90° |
Z | 8 | |
Density (calculated) | 1.265 g/cm3 | |
Absorption coefficient | 1.978 mm−1 | |
F(000) | 2184 | |
Theta range for data collection | 3.00 to 68.23° | |
Index ranges | −14 ≤ h ≤ 14, −23 ≤ k ≤ 23, −25 ≤ l ≤ 26 | |
Reflections collected | 60772 | |
Independent reflections | 9745 [R(int) = 0.1955] | |
Coverage of independent reflections | 99.7% | |
Absorption correction | Multi-scan | |
Refinement method | Full-matrix least-squares on F2 | |
Refinement program | SHELXL-2014/6 (Sheldrick, 2014) | |
Function minimized | Σ w(Fo2 − Fc2)2 | |
Data/restraints/parameters | 9745/0/649 | |
Goodness-of-fit on F2 | 1.059 | |
Final R indices | 7424 data; I > 2σ(I) | R1 = 0.0641, wR2 = 0.1465 |
all data | R1 = 0.0896, wR2 = 0.1653 | |
Weighting scheme | w = 1/[σ2(Fo2)] where P = (Fo2 + 2Fc2)/3 | |
Extinction coefficient | 0.0018(3) | |
Largest diff. peak and hole | 0.421 and −0.484 eÅ−3 | |
R.M.S. deviation from mean | 0.101 eÅ−3 |
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Caruso, F.; Singh, M.; Belli, S.; Berinato, M.; Rossi, M. Interrelated Mechanism by Which the Methide Quinone Celastrol, Obtained from the Roots of Tripterygium wilfordii, Inhibits Main Protease 3CLpro of COVID-19 and Acts as Superoxide Radical Scavenger. Int. J. Mol. Sci. 2020, 21, 9266. https://doi.org/10.3390/ijms21239266
Caruso F, Singh M, Belli S, Berinato M, Rossi M. Interrelated Mechanism by Which the Methide Quinone Celastrol, Obtained from the Roots of Tripterygium wilfordii, Inhibits Main Protease 3CLpro of COVID-19 and Acts as Superoxide Radical Scavenger. International Journal of Molecular Sciences. 2020; 21(23):9266. https://doi.org/10.3390/ijms21239266
Chicago/Turabian StyleCaruso, Francesco, Manrose Singh, Stuart Belli, Molly Berinato, and Miriam Rossi. 2020. "Interrelated Mechanism by Which the Methide Quinone Celastrol, Obtained from the Roots of Tripterygium wilfordii, Inhibits Main Protease 3CLpro of COVID-19 and Acts as Superoxide Radical Scavenger" International Journal of Molecular Sciences 21, no. 23: 9266. https://doi.org/10.3390/ijms21239266