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All Studies   Meta Analysis    Recent:   

Computational identification of selected bioactive compounds from Cedrus deodara as inhibitors against SARS-CoV-2 main protease: a pharmacoinformatics study

Shaik et al., Indian Drugs, doi:10.53879/id.61.02.13859
Feb 2024  
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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 showing that quercetin binds strongly to the SARS-CoV-2 main protease (Mpro). Authors found that out of 49 phytoconstituents from Cedrus deodara, quercetin exhibited the lowest binding energy of approximately -7.2 kcal/mol when interacting with Mpro, forming 4 hydrogen bonds and 1 hydrophobic interaction. Molecular dynamics simulations confirmed the stability of the quercetin-Mpro complex over a 50ns simulation period.
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.
Shaik et al., 28 Feb 2024, peer-reviewed, 3 authors. Contact: aminaammi786@gmail.com.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
This PaperQuercetinAll
COMPUTATIONAL IDENTIFICATION OF SELECTED BIOACTIVE COMPOUNDS FROM CEDRUS DEODARA AS INHIBITORS AGAINST SARS-COV-2 MAIN PROTEASE: A PHARMACOINFORMATICS STUDY
Aminabee Shaik, Lakshmana Rao Atmakuri
INDIAN DRUGS, doi:10.53879/id.61.02.13859
Amid the ongoing Covid-19 pandemic, the quest for potent antiviral treatments intensifies. This study focuses on the potential of bioactive compounds from the Himalayan cedar Cedrus deodara against the SARS-CoV-2 virus. Specifically targeting the main protease (M Pro ) and spike protein, the study employs docking trials and molecular dynamics simulations. Compounds such as quercetin, dihydrodehydrodiconiferyl alcohol, and cedeodarin exhibit notable binding affinity, surpassing the reference drug favipiravir. Molecular dynamics simulations affirm the stability of these complexes throughout the simulation period. While these findings underscore promising interactions, it is crucial to emphasize the need for further research and experimental validation to fully explore the therapeutic capabilities of C. deodara in combatting Covid-19.
References
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