Submission Details

Design Rationale:

The 4', 7-O-dimethylnaringenin was isolated by column chromatography from the aerial parts of Croton mazapensis Lundell, structure of the compound was elucidated based on the nuclear magnetic resonance data and the literature. The qualitative in silico evaluation of the flavonoid, of molecular docking showed interactions with non-polar residues of the protein, mainly. Also, the interaction of flavonoid 4',7-di-O-methylnarynaringenin with the residues His41 and Cys145 and which are the catalytic diane formed by residues of amino acids cysteine 145 (Cys145) and histidine 41 (His41). In addition to this, the affinity energy (bindig energy) results with interesting values, this being a negative value of -8.41 kal/mol and a moderate inhibition constant of 695 nM