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This study aimed to evaluate the effect of a methoxylated fraction from  Vellozia dasypus  Seub on myeloperoxidase (MPO)-chlorinating activity and subsequent  in silico  assays for binding profile prediction. Therefore, the ethyl acetate extract of aerial parts from  Vellozia dasypus  Seub was fractionated on open-column chromatography containing SiO 2  and eluted with solvent in crescent polarity to yield a fraction with a mixture of flavonols quercetin 3- O -methyl ether ( 1 ) and 6-C-methyl quercetin 3- O -methyl ether ( 2 ). Their chemical structures were proposed by HPLC coupled to photodiode array (HPLC-DAD) and mass spectrometer using electrospray ionization multistage analysis (HPLC-MS/MS). The fraction enriched with compounds  1  and  2  inhibited more efficiently the  in vitro  MPO-chlorinating activity (IC 50  = 40 µg/mL) than the ethyl acetate extract (IC 50  = 64.0 µg/mL). Molecular docking studies revealed that these compounds interact with MPO active pocket similarly to trifluoromethyl-substituted aromatic hydroxamate, a well-known MPO inhibitor, co-crystallized at the MPO binding site (PDB ID: 4C1M). Molecular dynamics trajectories confirmed that these two molecules interact with the MPO binding site with a similar energetic pattern when compared to the crystallographic ligand. Taken together, these data expand the sources of phenolic natural compounds that may be further investigated against inflammation-related diseases. Communicated by Ramaswamy H. Sarma

Methoxylated flavonols from Vellozia dasypus Seub ethyl acetate active myeloperoxidase extract: in vitro and in silico assays