LitCovid-sentences  

PMC:7441777 / 49529-51434 JSONTXT 9 Projects

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Id Subject Object Predicate Lexical cue
T522 0-311 Sentence denotes Keeping in mind that RdRp inhibitors play a crucial role to combat the SARS-CoV-2 infection, in this work, we performed a comprehensive molecular docking study with a library of hundred natural polyphenols with potential antiviral properties that may inhibit the SARS-CoV-2 RdRp and prevent the RNA replication.
T523 312-431 Sentence denotes We shortlisted eight natural polyphenols having binding energy −7.0 kcal/mol or less for molecular dynamics simulation.
T524 432-773 Sentence denotes Further, we performed 150 ns molecular dynamics simulation of RdRp/EGCG, RdRp/TF1, RdRp/TF2a, RdRp/TF2b, RdRp/TF3, RdRp/hesperidin, RdRp/myricetin, RdRp/quercetagetin, along with RdRp/remdesivir complex and computed the binding energies by the molecular mechanics-Poisson-Boltzmann surface area (MM-PBSA) scheme from last 50 ns trajectories.
T525 774-994 Sentence denotes Our study suggests that the complex formation of the SARS-CoV-2 RdRp and eight natural polyphenols is favoured by the intermolecular van der Waals and electrostatic interactions as well as nonpolar solvation free energy.
T526 995-1082 Sentence denotes We have also investigated the hotspot residues controlling the receptor-ligand binding.
T527 1083-1274 Sentence denotes Finally, molecular dynamics simulation and MM-PBSA study reveals that EGCG, TF2a, TF2b, and TF3 possess a better binding affinity than the control drug remdesivir against the SARS-CoV-2 RdRp.
T528 1275-1415 Sentence denotes Further, we also looked at the ADME prediction, toxicity prediction, and target analysis to assess their druggability of the five compounds.
T529 1416-1590 Sentence denotes The obtained results strongly suggest that EGCG, TF2a, TF2b, and TF3 have a stable binding affinity towards RdRp of the SARS-CoV-2 with favourable pharmacokinetic properties.
T530 1591-1664 Sentence denotes These bioactive compounds exhibit broad ranges of therapeutic properties.
T531 1665-1779 Sentence denotes Therefore, we believe that these four natural polyphenols can act as potential inhibitors for the SARS-CoV-2 RdRp.
T532 1780-1905 Sentence denotes However, further in vitro and in vivo studies need to be carried out to validate their efficacy against SARS-CoV-2 infection.