ArticleInternational journal of molecular sciences2020
Interrelated Mechanism by Which the Methide Quinone Celastrol, Obtained from the Roots of
Article in International journal of molecular sciences, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- Celastrol protects against cisplatin-induced ovarian toxicity via modulation of PPAR-γ and AMPK.Naunyn-Schmiedeberg's archives of pharmacology · 2025Article
- Azadiradione, a Component of Neem Oil, Behaves as a Superoxide Dismutase Mimic When Scavenging the Superoxide Radical, as Shown Using DFT and Hydrodynamic Voltammetry.Biomedicines · 2023Article
- Article
- Quinones as Promising Compounds against Respiratory Viruses: A Review.Molecules (Basel, Switzerland) · 2023Review
- Polyphenolic natural products as photosensitizers for antimicrobial photodynamic therapy: recent advances and future prospects.Frontiers in immunology · 2023Review
- Celastrol: A lead compound that inhibits SARS-CoV-2 replication, the activity of viral and human cysteine proteases, and virus-induced IL-6 secretion.Drug development research · 2022Article
- Comments about theInternational journal of molecular sciences · 2022Article
- Mechanism of Caspase-1 Inhibition by Four Anti-inflammatory Drugs Used in COVID-19 Treatment.International journal of molecular sciences · 2022Article
- Article
- X-ray Structure Determination, Antioxidant Voltammetry Studies of Butein and 2',4'-Dihydroxy-3,4-dimethoxychalcone. Computational Studies of 4 Structurally Related 2',4'-diOH Chalcones to Examine Their Antimalarial Activity by Binding to Falcipain-2.Molecules (Basel, Switzerland) · 2021Article
- Flavonoids in Ampelopsis grossedentata as covalent inhibitors of SARS-CoV-2 3CLInternational journal of biological macromolecules · 2021Article
- Use of Antioxidants for the Neuro-Therapeutic Management of COVID-19.Antioxidants (Basel, Switzerland) · 2021Review
- Mechanisms of Proteolytic Enzymes and Their Inhibition in QM/MM Studies.International journal of molecular sciences · 2021Review
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Authors and funding
5 authors.
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No grant is acknowledged in the PubMed record.
Abstract
We describe the potential anti coronavirus disease 2019 (COVID-19) action of the methide quinone inhibitor, celastrol. The related methide quinone dexamethasone is, so far, among COVID-19 medications perhaps the most effective drug for patients with severe symptoms. We observe a parallel redox biology behavior between the antioxidant action of celastrol when scavenging the superoxide radical, and the adduct formation of celastrol with the main COVID-19 protease. The related molecular mechanism is envisioned using molecular mechanics and dynamics calculations. It proposes a covalent bond between the S(Cys145) amino acid thiolate and the celastrol A ring, assisted by proton transfers by His164 and His41 amino acids, and a π interaction from Met49 to the celastrol B ring. Specifically, celastrol possesses two moieties that are able to independently scavenge the superoxide radical: the carboxylic framework located at ring E, and the methide-quinone ring A. The latter captures the superoxide electron, releasing molecular oxygen, and is the feature of interest that correlates with the mechanism of COVID-19 inhibition. This unusual scavenging of the superoxide radical is described using density functional theory (DFT) methods, and is supported experimentally by cyclic voltammetry and X-ray diffraction.
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