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All Studies   Meta Analysis    Recent:   

Phytoconstituents of Citrus limon (Lemon) as Potential Inhibitors Against Multi Targets of SARS‐CoV‐2 by Use of Molecular Modelling and In Vitro Determination Approaches

Raman et al., ChemistryOpen, doi:10.1002/open.202300198
Jun 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. c19early.org
In Silico study showing potential benefits of quercetin for COVID-19. Authors found that quercetin exhibited significant binding affinity to three SARS-CoV-2 targets: main protease (Mpro), spike glycoprotein, and RNA-dependent RNA polymerase (RdRp). The computational analysis revealed quercetin had a Glide score of -7.41 kcal/mol for Mpro, -5.36 kcal/mol for spike protein, and -7.02 kcal/mol for RdRp, indicating strong binding potential. These scores were more favorable than those of standard COVID-19 drugs like remdesivir. Molecular dynamics simulations over 100ns further supported the stability of quercetin's interactions with these viral proteins. ADMET screening suggested favorable pharmacokinetic characteristics. Authors did not include quercetin in their in vitro analysis, which focused on other compounds.
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.
Raman et al., 21 Jun 2024, peer-reviewed, 16 authors. Contact: rkalirajan@jssuni.edu.in, bourhiamohammed@gmail.com.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
This PaperQuercetinAll
Phytoconstituents of Citrus limon (Lemon) as Potential Inhibitors Against Multi Targets of SARS‐CoV‐2 by Use of Molecular Modelling and In Vitro Determination Approaches
Kannan Raman, Rajagopal Kalirajan, Fahadul Islam, Srikanth Jupudi, Divakar Selvaraj, Gomathi Swaminathan, Laliteshwar Pratap Singh, Ritesh Rana, Shopnil Akash, Md. Rezaul Islam, Firzan Nainu, Talha Bin Emran, Turki M Dawoud, Mohammed Bourhia, Musaab Dauelbait, Rashu Barua
ChemistryOpen, doi:10.1002/open.202300198
Musaab Dauelbait, [i
Author Contributions Conceptualization, writing the original draft, formal analysis: Kannan Raman, Rajagopa Kalirajan, Fahadul Islam, Srikanth Jupudi, Divakar Selvaraj, Gomathi Swaminathan, Laliteshwar Pratap Singh. Investigations, funding acquisition, resources, project administration, reviewing and editing: Shopnil Akash, Md. Rezaul Islam, Ritesh Rana, Firzan Nainu. Data validation, and reviewing and editing: Talha Bin Emran, Turki M. Dawoud, Mohammed bourhia, and Rashu Barua. Conflict of Interests The authors declare no conflict of interest. RESEARCH ARTICLE This research has conducted a combine experiment both in vitro, and computational analysis to investigate the potential efficacy of phytoconstituents present in Citrus limon (lemon) against SARS-CoV-2. Overall analysis has reported that a significant binding affinity against the targeted proteins which is shown by phytoconstituents such as Rutin, Eryocitrin, Naringin, and Hesperidine, indicating that these compounds may be useful treatments option against COVID-19 and immunomodulators. However, further clinical research is need in broad scale to confirm these finding.
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Docking was done by glide model, QikProp was performed by <jats:italic>in ' 'silico</jats:italic> ADMET screening &amp; Prime MM‐GB/SA modules were used to define binding ' 'energy. When compared with approved COVID‐19 drugs such as Remdesivir, Ritonavir, Lopinavir, ' 'and Hydroxychloroquine, plant‐based constituents such as Quercetin, Rutoside, Naringin, ' 'Eriocitrin, and Hesperidin. bind with significant G‐scores to the active SARS‐CoV‐2 place. ' 'The constituents Rutoside and Eriocitrin were studied in each MD simulation in 100\u2005ns ' 'against 3 proteins 5R82.<jats:italic>pdb</jats:italic>, 6YZ5.<jats:italic>pdb</jats:italic> ' 'and 7BTF.<jats:italic>pdb</jats:italic>.We performed an assay with significant natural ' 'compounds from contacts and <jats:italic>in silico</jats:italic> results (Rutin, Eriocitrin, ' 'Naringin, Hesperidin) using 3CL protease assay kit (B.11529 Omicron variant). This kit ' 'contained 3CL inhibitor GC376 as Control. The IC<jats:sub>50</jats:sub> value of the test ' 'compound was found to be Rutin −17.50\u2005μM, Eriocitrin−37.91\u2005μM, Naringin−39.58\u2005' 'μM, Hesperidine−140.20\u2005μM, the standard inhibitory concentration of GC376 was 38.64\u2005' 'μM. 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