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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'abstract': '<jats:title>Abstract</jats:title><jats:p>In the present work, phytoconstituents from '
'<jats:italic>Citrus limon</jats:italic> are computationally tested against SARS‐CoV‐2 target '
'protein such as Mpro ‐ (5R82.<jats:italic>pdb</jats:italic>), Spike ‐ '
'(6YZ5.<jats:italic>pdb</jats:italic>) &RdRp ‐ (7BTF.<jats:italic>pdb</jats:italic>) for '
'COVID‐19. Docking was done by glide model, QikProp was performed by <jats:italic>in '
'silico</jats:italic> ADMET screening & 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. The phytoconstituents showed important interactions with SARS‐CoV‐2 targets, and '
'potential modifications could be beneficial for future development.</jats:p>',
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'title': 'Phytoconstituents of <i>Citrus limon</i> (Lemon) as Potential Inhibitors Against Multi Targets '
'of SARS‐CoV‐2 by Use of Molecular Modelling and <i>In\u2005Vitro</i> Determination Approaches',
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