European Journal of Biomedical and Pharmaceutical Sciences

IN VITRO ANTIOXIDANT ACTIVITY, IN SILICO MOLECULAR DOCKING AND ADME PREDICTION STUDIES OF A SERIES OF AMINO SUBSTITUTED ? -CARBOLINES

Alivelu Samala,*, Srinivasa Murthy M. and Krishna Mohan Gottumukkala

ABSTRACT

In the present study, we report the in vitro antioxidant activity, in silico molecular docking and ADME prediction studies of a series of aminosubstituted β-Carbolines. Antioxidant activity was tested by using 2,2-Diphenyl-1-picrylhydrazyl (DPPH) assay. Among the tested bioactive products, βCD7 and βCD3, were shown promising antioxidant activity (IC50 values 42.79±0.38 μg/ml and 43.13±0.42 μg/ml respectively) compared with the standard drug ascorbic acid (IC50 value 34.34±0.21 μg/ml). As a result, we used molecular docking experiments against human peroxiredoxin 5 for βCDs with possible binding energies (-7.01 Kcal/mol to -5.30 Kcal/mol) to investigate repressive mechanisms and reflect a good predicted interactions between the ligand and protein. Further, ADME properties were evaluated in silico by using Lipinski's parameters, topological polar surface area and percentage absorption. Based on the in vitro and in silico studies a series of βCDs may be helpful for further studying SAR and designing more potent antioxidants.

Keywords: ?-Carboline, Antioxidant activity, Molecular docking, ADME properties, Lipinski’s parameters.