STUDIES OF MOLECULAR DOCKING BETWEEN LUTEOLIN 3’-(4”- ACETYLGLUCURONIDE) AND 3CL PROTEASE OF SARS-CoV-2
2022
Ciro Filadelfo | Francielly Oliveira | Jacqueline Castro | Clarissa Santana
葡萄牙语. The pandemic caused by SARS-CoV-2 has been the center of attention worldwide since the end of 2019. No therapeutic alternative is effective against the virus. Among the studied molecules is luteolin, a flavonoid extracted from Lonicera japonica Thunb. with binding affinity to the SARS-CoV-2 protease 3CL, important for viral replication. Thus, this evaluated, by molecular docking techniques, the interaction between luteolin derivatives and SARS-CoV-2 3CL. luteolin-4’-Glucoside, luteolin 6-C-glucoside 8-Carabinoside and luteolin 3’-(4”-acetylglucuronide) derivatives were tested as 3CL ligands, all of which showed a more favorable binding energy value than that found for the standard 3N ligand (-7.8 to -8.0 kcal/mol vs -4.5 kcal/mol). The 3’- (4”-acetylglyucuronide) luteolin derivative, demonstrated for the first had the best binding value, -8.0 kcal/mol. The types of bond found between the target and the luteolin derivatives were mostly alkyl-type bonds, which may explain the more favorable values compared to the standard ligand. The results presented, combined with pharmacological activities and the low toxicity already demonstrated for luteolin, make it, together with its derivatives, a promising alternative for the treatment of COVID-19 and encourage more detailed studies.
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