Inhibition of COVID-19 RNA-Dependent RNA Polymerase by Natural Bioactive Compounds: Molecular Docking Analysis.

Currently, no approved treatment for COVID-19 exists However, phenolic compounds exhibit antiviral activity This study aimed to evaluate the activities of polyphenolic (gallic acid, quercetin, caffeine, resveratrol, naringenin, benzoic oleuropein, and ellagic acid) as severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) RNA-dependent RNA polymerase (PDB ID 6M71) inhibitors Molecular docking simulations these polyphenols were performed using Autodock 4 0 Chimera 1 8 Drug-likeness pharmacokinetic properties calculated SWISSADME prediction website Remdesivir ribavirin used comparison The analysis results, ranked by binding energy value (?G) tested ligands toward SARS-CoV-2 polymerase, remdesivir > gallic acid quercetin caffeine resveratrol naringenin oleuropein with energies ?8 51, ?7 55, 17, ?6 10, 01, ?5 79, 69, 54, ?4 94, 59 kcal/mol, respectively All predicted form hydrogen bonds one or two nucleotide triphosphate (NTP) entry channels at ARG 553, 555, LYS 545, except which may influence substrate divalent cations into central active site cavity, thereby inhibiting enzyme It appears promising that exhibited higher affinity than expressed good drug-likeness Additionally, acids some efficacy potential Further research is required investigate uses in © 2021 National Information Documentation Center (NIDOC)