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Exploring the antiviral activity of Adhatoda beddomei bioactive compounds in interaction with coronavirus spike protein

Asad et al., Archives of Medical Reports, 1:1
May 2024  
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Quercetin for COVID-19
23rd 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.
4,400+ studies for 81 treatments.
In Silico study showing potential benefits of bioactive compounds from Adhatoda beddomei against the SARS-CoV-2 spike protein. Authors performed pharmacokinetic evaluations and molecular docking of naringenin, epicatechin, morin, quercetin, and epigallocatechin, revealing high gastrointestinal absorption and favorable drug-likeness profiles. Naringenin, morin, and quercetin showed strong binding affinities with the spike protein, with naringenin demonstrating the highest binding affinity. These compounds interacted with critical amino acids in the spike protein, suggesting significant antiviral potential.
59 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,2,3,15,17,18,23,31,32,34,35,52,53, MproB,2,4,6,8,10,11,13,16,17,23,27,29-31,35,36,38,53,54, RNA-dependent RNA polymeraseC,2,25, PLproD,30,38, ACE2E,15,16,21,30,34,53, TMPRSS2F,15, helicaseG,22,27, endoribonucleaseH,32, cathepsin LI,19, Wnt-3J,15, FZDK,15, LRP6L,15, ezrinM,33, ADRPN,31, NRP1O,34, EP300P,9, PTGS2Q,16, HSP90AA1R,9,16, matrix metalloproteinase 9S,24, IL-6T,14,28, IL-10U,14, VEGFAV,28, and RELAW,28 proteins. In Vitro studies demonstrate efficacy in Calu-3X,41, A549Y,14, HEK293-ACE2+Z,48, Huh-7AA,18, Caco-2AB,40, Vero E6AC,12,35,40, mTECAD,43, and RAW264.7AE,43 cells. Animal studies demonstrate efficacy in K18-hACE2 miceAF,45, db/db miceAG,43,51, BALB/c miceAH,50, and rats55. Quercetin reduced proinflammatory cytokines and protected lung and kidney tissue against LPS-induced damage in mice50.
Asad et al., 31 May 2024, peer-reviewed, 5 authors.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
This PaperQuercetinAll
Exploring the antiviral activity of Adhatoda beddomei bioactive compounds in interaction with coronavirus spike protein 3(1) (2024) 1-6
Safdar Ali, Omaisa Ejaz Asad, Zohya Punjwani, Saiqa Aslam, Isha Fathima, Omaisa Ejaz Asad, Open Access
Exploring the antiviral activity of Adhatoda beddomei bioactive compounds in interaction with coronavirus spike protein, 1(1), 1-6 Retrieved from https://archmedrep. com/index.php/amr/article/view/3 This study explores the pharmacokinetic properties, drug-likeness, and molecular docking potential of bioactive compounds from Adhatoda beddomei as potential inhibitors of the coronavirus spike protein. Using SwissADME, we evaluated the pharmacokinetic profiles and drug-likeness of compounds such as Naringenin, Epicatechin, Morin, Quercetin, and Epigallocatechin. The results indicate high gastrointestinal absorption and favorable drug-likeness profiles, though none of the compounds are capable of crossing the blood-brain barrier. Molecular docking studies were conducted to assess the binding affinity of these compounds with the coronavirus spike protein. The spike protein structure was obtained from the RCSB Protein Data Bank and prepared using PyMOL, while the ligand structures were optimized in Discovery Studio. Docking simulations, performed using AutoDock Vina, revealed that Naringenin, Morin, and Quercetin exhibit strong binding affinities, with Naringenin demonstrating the highest binding affinity (-6.8 kcal/ mol). These findings suggest that bioactive compounds from Adhatoda beddomei possess significant potential as antiviral agents. The integration of pharmacokinetic assessments and molecular docking provides a comprehensive framework for advancing these compounds as therapeutic candidates for treating coronavirus infections. Further studies are recommended to elucidate the mechanisms of action, optimize pharmacokinetic properties, and validate the efficacy in preclinical and clinical settings.
Competing Interests The authors declare that they have no conflict of interest Author contribution Conceptualization, Data curation, Investigation: O.E.A, Z.P. Formal analysis:S.A. Writing-review and editing: S.A. All authors have read and agreed to the published version of the manuscript
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