Potency of Cyperus rotundus bioactive compound against anti-apoptotic protein: an in silico approach

Abstract

The study aimed to analyze the potency of Cyperus rotundus bioactive compounds to inhibit the anti-apoptotic protein Bcl-2 and Bcl-xl by in silico approach. Ten bioactive compounds were used in this study, such as apigenin, aureusidin, cyperol, cyperusol A1, cyperusol B2, cyperusol D, luteolin, methyltartonic, quercetin, and scaberin. The 3D structure of ligands and protein was retrieved from PubChem and Protein Data Bank (www.rscb.org). The molecular docking analysis was done by AutoDock Vina in PyRx v.0.8. The results showed that the lowest binding affinity against bcl-2 was obatoclax as control ligand and followed by scaberin, aureusidin, luteolin, apigenin, and quercetin with binding affinity score - 7.4, -7, -6.9, -6.9, and -6.8 kcal/mol, respectively. Those ligands also found have the best binding affinity against Bcl-xl where apigenin, luteolin, and quercetin were -8 kcal/mol and lower than the binding affinity of obatoclax, aureusidin, and scaberin (-7.8, -7.8, and -7.3 kcal/mol, respectively). Based on the prediction of cytotoxic potential of drug-like compounds using Pass program showed the best cytotoxic activity of obatoclax against HT-29 cell line (pa>0.6), apigenin against Hs 683 (pa>0.5), luteolin against Hs 683 (pa>0.5), and quercetin against CWR22R (pa>0.5). In conclusion, the bioactive compounds of Cyperus rotundus exhibited a potential anti-cancer activity through the inhibition of Bcl-2 and Bcl-xl. Further study needs to justify the anti-cancer mechanism of Cyperus rotundus extract.