The prediction analysis through Molinspiration studies showed that the Debilon (DN) and Phorbasterone-B demonstrates some good results for enzyme inhibition value of 0.28 and 0.32 whereas nuclear receptor ligand binding of 0.35 and 0.62 respectively as shown in Table . Bromo-indole on the other hand did not show enhanced activity for any of the bioactivity prediction analysis. This molecule was then tapered off for further docking and ADME properties and toxicity studies.