ArticleJournal of infection and public health2020
Computational studies reveal mechanism by which quinone derivatives can inhibit SARS-CoV-2. Study of embelin and two therapeutic compounds of interest, methyl prednisolone and dexamethasone.
Article in Journal of infection and public health, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 papers.
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Who cites it
25 citing papers in PubMed, 48 citations in OpenAlex.
- Heat Shock Protein Inhibitor Tanespimycin (17AAG) Suppresses SARS-CoV-2 Main Protease Activity and Is More Potent Than Clinically Approved Antiviral Nirmatrelvir.Chembiochem : a European journal of chemical biology · 2026Article
- Molecular insights into the anti-COVID-19 activity of reduced (quinol) and oxidized (quinone) forms of coenzyme Q10.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Demystifying the Potential of Embelin-Loaded Nanoformulations: a Comprehensive Review.AAPS PharmSciTech · 2024Review
- Medicinal potential of embelin and its nanoformulations: An update on the molecular mechanism and various applications.Iranian journal of basic medical sciences · 2024Review
- Mitochondrial Dysfunction and Coenzyme Q10 Supplementation in Post-Viral Fatigue Syndrome: An Overview.International journal of molecular sciences · 2024Review
- Effect of Vaccination on Platelet Mitochondrial Bioenergy Function of Patients with Post-Acute COVID-19.Viruses · 2023Article
- Mechanistic-Based Classification of Endocytosis-Related Inhibitors: Does It Aid in Assigning Drugs against SARS-CoV-2?Viruses · 2023Review
- Coenzyme Q10 and Its Therapeutic Potencies Against COVID-19 and Other Similar Infections: A Molecular Review.Advanced pharmaceutical bulletin · 2023Review
- Quinones as Promising Compounds against Respiratory Viruses: A Review.Molecules (Basel, Switzerland) · 2023Review
- Investigation of embelin synthetic hybrids as potential COVID-19 and COX inhibitors: Synthesis, spectral analysis, DFT calculations and molecular docking studies.Journal of molecular structure · 2023Article
- Evaluation of molnupiravir (EIDD-2801) efficacy against SARS-CoV-2 in the rhesus macaque model.Antiviral research · 2023Article
- 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
- Applications of density functional theory in COVID-19 drug modeling.Drug discovery today · 2022Review
- Antioxidant and Anti-Inflammatory Effects of Coenzyme Q10 Supplementation on Infectious Diseases.Healthcare (Basel, Switzerland) · 2022Review
- Mechanism of Caspase-1 Inhibition by Four Anti-inflammatory Drugs Used in COVID-19 Treatment.International journal of molecular sciences · 2022Article
- Promising Role of Emodin as Therapeutics to Against Viral Infections.Frontiers in pharmacology · 2022Review
- Ayurveda Rasayana as antivirals and immunomodulators: potential applications in COVID-19.Environmental science and pollution research international · 2021Review
- Recent efforts for drug identification from phytochemicals against SARS-CoV-2: Exploration of the chemical space to identify druggable leads.Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association · 2021Article
- Coenzyme Q10 and Immune Function: An Overview.Antioxidants (Basel, Switzerland) · 2021Review
Corrections and comments
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Authors and funding
4 authors at 3 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundQuinones are reactive to proteins containing cysteine residues and the main protease in Covid-19 contains an active site that includes Cys145. Embelin, a quinone natural product, is known to have antiviral activity against influenza and hepatitis B. Preliminary studies by our group also indicate its ability to inhibit HSV-1 in cultured cells.
methodsDocking and DFT methods applied to the protease target.
resultsa mechanism for this inhibition of the SARS-CoV-2 Mpro protease is described, specifically due to formation of a covalent bond between S(Cys145) and an embelin C(carbonyl). This is assisted by two protein amino acids (1) N(imidazole-His41) which is able to capture H[S(Cys145)] and (2) HN(His163), which donates a proton to embelin O(carbonyl) forming an OH moiety that results in inhibition of the viral protease. A similar process is also seen with the anti-inflammatory drugs methyl prednisolone and dexamethasone, used for Covid-19 patients. Methyl prednisolone and dexamethasone are methide quinones, and possess only one carbonyl moiety, instead of two for embelin. Additional consideration was given to another natural product, emodin, recently patented against Covid-19, as well as some therapeutic quinones, vitamin K, suspected to be involved in Covid-19 action, and coenzyme Q10. All show structural similarities with embelin, dexamethasone and methyl prednisolone results.
conclusionsOur data on embelin and related quinones indicate that these natural compounds may represent a feasible, strategic tool against Covid-19.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.