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The present study was designed to identify the DPPH (2, 2-diphenyl-1-picrylhydrazyl) free-radical scavenging constituents from methanol extract of L. nodiflora using bioassay-guided fractionation. The ethyl acetate fraction (EAF) revealed a strong antioxidant activity, compared to other fractions through in vitro DPPH radical-scavenging assay. The repeated fractionation of active EAF by silica gel column chromatography yielded a compound with strong antioxidant potential. The isolated bioactive compound was determined as 2-(3, 4-dimethoxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one (5-hydroxy-3′, 4′, 7-trimethoxyflavone), by comparing spectral data (UV, IR, 1H NMR, 13C NMR, and MS) with literature reports. The isolated compound demonstrated an excellent antioxidant activity through all antioxidant assays and also significantly inhibited lipid peroxidation at a concentration of 50 μg/mL. The results obtained suggested that extracts from L. nodiflora or its derived phytocompound can be used potentially as a bioactive source of natural antioxidants by contributing beneficial health effects.

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Nek6 is a member of the NIMA (never in mitosis, gene A)-related serine/threonine kinase family that plays an important role in the initiation of mitotic cell cycle progression. This work is an attempt to emphasize the structural and functional relationship of Nek6 protein based on homology modeling and binding pocket analysis. The three-dimensional structure of Nek6 was constructed by molecular modeling studies and the best model was further assessed by PROCHECK, ProSA, and ERRAT plot in order to analyze the quality and consistency of generated model. The overall quality of computed model showed 87.4% amino acid residues under the favored region. A 3 ns molecular dynamics simulation confirmed that the structure was reliable and stable. Two lead compounds (Binding database ID: 15666, 18602) were retrieved through structure-based virtual screening and induced fit docking approaches as novel Nek6 inhibitors. Hence, we concluded that the potential compounds may act as new leads for Nek6 inhibitors designing.

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