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In-Silico Identification of Potent Inhibitors of COVID-19 Main Protease (Mpro) and Angiotensin Converting Enzyme 2 (ACE2) from Natural Products: Quercetin, Hispidulin, and Cirsimaritin Exhibited Better Potential Inhibition than Hydroxy-Chloroquine Against COVID-19 Main Protease Active Site and ACE2

Sekiou et al., ChemRxiv, doi:10.26434/chemrxiv.12181404.v1
Apr 2020  
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Quercetin for COVID-19
24th treatment shown to reduce risk in July 2021
 
*, now with p = 0.0031 from 11 studies.
No treatment is 100% effective. Protocols combine treatments. * >10% efficacy, ≥3 studies.
4,800+ studies for 98 treatments. c19early.org
In Silico study of natural compounds identifying quercetin, curcumin, hispidulin, cirsimaritin, sulfasalazine, and artemisin as potential compounds that inhibit SARS-CoV-2.
64 preclinical studies support the efficacy of quercetin for COVID-19:
In Silico studies predict inhibition of SARS-CoV-2, or minimization of side effects, with quercetin or metabolites via binding to the spikeA,4,5,17,19,20,25,33,34,36,37,55,56, MproB,2,4,6,8,10,12,13,15,18,19,25,29,31-33,37,38,40,56,57, RNA-dependent RNA polymeraseC,4,27, PLproD,32,40, ACE2E,17,18,23,32,36,56, TMPRSS2F,17, helicaseG,24,29, endoribonucleaseH,34, cathepsin LI,21, Wnt-3J,17, FZDK,17, LRP6L,17, ezrinM,35, ADRPN,33, NRP1O,36, EP300P,11, PTGS2Q,18, HSP90AA1R,11,18, matrix metalloproteinase 9S,26, IL-6T,16,30, IL-10U,16, VEGFAV,30, and RELAW,30 proteins. In Vitro studies demonstrate inhibition of the MproB,10,45,52 protein, and inhibition of spike-ACE2 interactionX,41. In Vitro studies demonstrate efficacy in Calu-3Y,44, A549Z,16, HEK293-ACE2+AA,51, Huh-7AB,20, Caco-2AC,43, Vero E6AD,14,37,43, mTECAE,46, and RAW264.7AF,46 cells. Animal studies demonstrate efficacy in K18-hACE2 miceAG,48, db/db miceAH,46,54, BALB/c miceAI,53, and rats58. Quercetin reduced proinflammatory cytokines and protected lung and kidney tissue against LPS-induced damage in mice53 and inhibits LPS-induced cytokine storm by modulating key inflammatory and antioxidant pathways in macrophages1.
Study covers quercetin and curcumin.
Sekiou et al., 24 Apr 2020, preprint, 4 authors.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
This PaperQuercetinAll
In-silico identification of potent inhibitors of COVID-19 main protease (M pro ) and Angiotensin converting enzyme 2 (ACE2) from natural products: Quercetin, Hispidulin, and Cirsimaritin exhibited better potential inhibition than Hydroxy-Chloroquine against COVID-19 main protease active site and ACE2
Omar Sekiou, Ismail Bouziane, Zihad Bouslama, Abdelhak Djemel
COVID-19 is rapidly spreading and there are currently no specific clinical treatments available. The absence of an immediate available vaccine against SARS-CoV-2 made it hard for health professionals to tackle the problem. Thus, the need of ready to use prescription drugs or herbal remedies is urgent. SARS-CoV-2 main protease (Mpro) and Angiotensin Converting Enzyme2 (ACE2) protein structure are made available to facilitate finding solutions to the present problem. In this brief research, we compare the efficacy of some natural compounds against COVID-19 Mpro and ACE2 to that of Hydroxy-Chloroquine in silico. Molecular docking investigations were carried out using AutoDock. Virtual screening was performed using AutoDock Vina and the best ligand / protein mode was identified based on the binding energy. Amino Acids residues of ligands interactions were identified using PyMOL. According to present research results, Quercetin, Hispidulin, Cirsimaritin, Sulfasalazine, Artemisin and Curcumin exhibited better potential inhibition than Hydroxy-Chloroquine against COVID-19 main protease active site and ACE2. Our provided docking data of these compounds may help pave a way for further advanced research to the synthesis of novel drug candidate for COVID-19.
References
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