Hispidin and Lepidine E: Two Natural Compounds and Folic Acid as Potential Inhibitors of 2019-novel Coronavirus Main Protease (2019-nCoVMpro), Molecular Docking and SAR Study
et al., Current Computer-Aided Drug Design, doi:10.2174/1573409916666200422075440, Jul 2021
In silico study identifying folic acid, hispidin, and lepidine E as potential SARS-CoV-2 Mpro inhibitors.
14 preclinical studies support the efficacy of vitamin B9 for COVID-19:
Vitamin B9 has been identified by the European Food Safety Authority (EFSA) as having sufficient evidence for a causal relationship between intake and optimal immune system function12-14.
Vitamin B9 inhibits SARS-CoV-2 in silico3-11, reduces spike protein binding ability11, binds with the spike protein receptor binding domain for alpha and omicron variants2, inhibits the SARS-CoV-2 nucleocapsid protein3, inhibits 3CLpro and PLpro in enzymatic assays2, significantly reduces infection for alpha and omicron SARS-CoV-2 pseudoviruses2, and inhibits ACE2 expression and SARS-CoV-2 infection in a mouse model11.
1.
Wu et al., Biomarkers Prediction and Immune Landscape in Covid-19 and “Brain Fog”, Elsevier BV, doi:10.2139/ssrn.4897774.
2.
Pennisi et al., An Integrated In Silico and In Vitro Approach for the Identification of Natural Products Active against SARS-CoV-2, Biomolecules, doi:10.3390/biom14010043.
3.
Chen et al., Folic acid: a potential inhibitor against SARS-CoV-2 nucleocapsid protein, Pharmaceutical Biology, doi:10.1080/13880209.2022.2063341.
4.
Eskandari, V., Repurposing the natural compounds as potential therapeutic agents for COVID-19 based on the molecular docking study of the main protease and the receptor-binding domain of spike protein, Journal of Molecular Modeling, doi:10.1007/s00894-022-05138-3.
5.
Pandya et al., Unravelling Vitamin B12 as a potential inhibitor against SARS-CoV-2: A computational approach, Informatics in Medicine Unlocked, doi:10.1016/j.imu.2022.100951.
6.
Serseg et al., Hispidin and Lepidine E: Two Natural Compounds and Folic Acid as Potential Inhibitors of 2019-novel Coronavirus Main Protease (2019-nCoVMpro), Molecular Docking and SAR Study, Current Computer-Aided Drug Design, doi:10.2174/1573409916666200422075440.
7.
Hosseini et al., Computational molecular docking and virtual screening revealed promising SARS-CoV-2 drugs, Precision Clinical Medicine, doi:10.1093/pcmedi/pbab001.
8.
Ugurel et al., Evaluation of the potency of FDA-approved drugs on wild type and mutant SARS-CoV-2 helicase (Nsp13), International Journal of Biological Macromolecules, doi:10.1016/j.ijbiomac.2020.09.138.
9.
Kumar et al., In silico virtual screening-based study of nutraceuticals predicts the therapeutic potentials of folic acid and its derivatives against COVID-19, VirusDisease, doi:10.1007/s13337-020-00643-6.
10.
Moatasim et al., Potent Antiviral Activity of Vitamin B12 against Severe Acute Respiratory Syndrome Coronavirus 2, Middle East Respiratory Syndrome Coronavirus, and Human Coronavirus 229E, Microorganisms, doi:10.3390/microorganisms11112777.
11.
Zhang et al., Folic acid restricts SARS-CoV-2 invasion by methylating ACE2, Frontiers in Microbiology, doi:10.3389/fmicb.2022.980903.
12.
Galmés et al., Suboptimal Consumption of Relevant Immune System Micronutrients Is Associated with a Worse Impact of COVID-19 in Spanish Populations, Nutrients, doi:10.3390/nu14112254.
13.
Galmés (B) et al., Current State of Evidence: Influence of Nutritional and Nutrigenetic Factors on Immunity in the COVID-19 Pandemic Framework, Nutrients, doi:10.3390/nu12092738.
14.
EFSA, Scientific Opinion on the substantiation of health claims related to folate and blood formation (ID 79), homocysteine metabolism (ID 80), energy-yielding metabolism (ID 90), function of the immune system (ID 91), function of blood vessels (ID 94, 175, 192), cell division (ID 193), and maternal tissue growth during pregnancy (ID 2882) pursuant to Article 13(1) of Regulation (EC) No 1924/2006, EFSA Journal, doi:10.2903/j.efsa.2009.1213.
Serseg et al., 15 Jul 2021, peer-reviewed, 3 authors.
In silico studies are an important part of preclinical research, however results may be very different in vivo.
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"abstract": "<jats:sec>\n<jats:title>Background:</jats:title>\n<jats:p>2019-nCoVis, a novel coronavirus was isolated and identified in 2019 in\nthe city of Wuhan, China. On February 17, 2020 and according to the World Health Organization,\n71, 429 confirmed cases worldwide were identified, among them 2162 new cases were recorded in\nthe last 24 hours. One month later, the confirmed cases jumped to 179111, with 11525 new cases in\nthe last 24 hours, with 7426 total deaths. No drug or vaccine is present at the moment for human\nand animal coronavirus.</jats:p>\n</jats:sec>\n<jats:sec>\n<jats:title>Methods:</jats:title>\n<jats:p>The inhibition of 3CL hydrolase enzyme provides a promising therapeutic principle for\ndeveloping treatments against CoViD-19. The 3CLpro (Mpro) is known for involving in counteracting\nthe host innate immune response.</jats:p>\n</jats:sec>\n<jats:sec>\n<jats:title>Results:</jats:title>\n<jats:p>This work presents the inhibitory effect of some natural compounds against 3CL hydrolase\nenzyme, and explains the main interactions in inhibitor-enzyme complex. Molecular docking study\nwas carried out using Autodock Vina. By screening several molecules, we identified three candidate\nagents that inhibit the main protease of coronavirus. Hispidin, lepidine E, and folic acid are\nbound tightly in the enzyme, therefore strong hydrogen bonds have been formed (1.69-1.80Å) with\nthe active site residues.</jats:p>\n</jats:sec>\n<jats:sec>\n<jats:title>Conclusion:</jats:title>\n<jats:p>This study provides a possible therapeutic strategy for CoViD-19.</jats:p>\n</jats:sec>",
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