qNMR quantification and in silico analysis of isobrucein B and neosergeolide from Picrolemma sprucei as potential inhibitors of SARS-CoV-2 protease (3CLpro) and RNA-dependent RNA polymerase (RdRp) and pharmacokinetic and toxicological properties

Objective: To quantify the quassinoids of P. sprucei, a medicinal plant that is native to Amazon region, using qNMR and investigate inhibitory potential isobrucein B neosergeolide on 3CLpro RdRp targets SARS-CoV-2 through in silico approaches. Methods: quantification was performed fraction (F2-F3) enriched with PULCON method. In assays were molecular docking assess interactions binding affinity between ligands targets, online servers used estimate pharmacokinetic toxicity. Results: It possible determine quantity two F2-F3 (769.6 mg), which present significant amounts PsMeOH extract (5.46%). The results analysis, based crystallized structures 3CLpro, indicated are inhibitors proteins evaluated, as well showing importance hydrogen bonding pi (π) for active sites foreseen each target. Conclusion: suggest sprucei may interact targets. vitro vivo experiments needed confirm risks against COVID-19.