Introduction: In this study, the anti-human glioma cancer potentials of Neobavaisoflavone as natural antioxidant compound and its inhibition profiles for Acetylcholinesterase and Butyrylcholinesterase enzymes with molecular modeling and spin density distributions studies were investigated.
Material and Methods: To investigate the antioxidant properties of Neobavaisoflavone, the DPPH test was performed in the presence of butylated hydroxytoluene as control. The cell viability of Neobavaisoflavone was low against common human glioma cancer cell lines, i.e. LN-229, U-87, and A-172 cell lines without any cytotoxicity effect on the normal cell line.
Results: Neobavaisoflavone inhibited half of the DPPH in the concentration of 125 µg/mL. The best anti-human glioma cancer effects of Neobavaisoflavone against the above cell lines was in the case of LN-229 cell line. Also, important anti-human glioma cancer capacities of Neobavaisoflavone against popular human glioma cancer cell lines are linked in this study. IC50 values Neobavaisoflavone, 63.87 nM for AChE and 112.98 nM for BChE were calculated with % Activity-[Inhibitory] graphs. Values inhibitor dissociation constant of the enzyme, Ki, were found as 2.08±0.31 nM for AChE and 135.03±26.38 nM for BChE.
Conclusion: According to the above results, Neobavaisoflavone may be administrated for the therapy of diverse kinds of human glioma cancers in humans. Also, molecular modeling calculations were made to compare the biochemical activities of the neobavaisoflavone molecule against enzymes. In these calculations, the enzymes used are acetylcholinesterase and butyrylcholinesterase, respectively. After molecular docking calculations, ADME/T analysis was performed to examine the properties of neobavaisoflavone molecule to be used as a drug in the future. Then, various parameters for the anti-oxidant activity of the neobavaisoflavone molecule were calculated.