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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

Abstract In the present work, phytoconstituents from Citrus limon are computationally tested against SARS‐CoV‐2 target protein such as Mpro ‐ (5R82.pdb), Spike ‐ (6YZ5.pdb) &RdRp ‐ (7BTF.pdb) for COVID‐19. Docking was done by glide model, QikProp was performed by in silico ADMET screening & Prime MM...

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Principais autores: 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
Format: Artigo
Sprog:Inglês
Udgivet: Wiley-VCH 2024-10-01
Serier:ChemistryOpen
Fag:
Main protease
Spike protein
RdRp
MMGBSA
MD simulation
in anti-SARS-CoV-2 determination
Online adgang:https://doi.org/10.1002/open.202300198
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