Alloimperatorin from aegle mermelos -a promising lead molecule for hepatoprotection- in vivo and in silico approach

The present paper describes in vivo and in silico studies on hepatoprotective potency of aqueous and ethanol fruit pulp extracts of Aegle mermelos (Rutaceae). in vivo study was done using CCl4 induced hepatic damage model. Various biochemical parameters like serum total bilirubin, total protein, alanine transaminase, aspartate transaminase and alkaline phosphatase activities were studied. Results indicated significant decrease in the levels of serum markers and increase in total protein indicating the recovery of hepatic cells in the animal group treated with test drug. Histological study of ethanol extract treated animals revealed normal hepatic cords without any cellular necrosis and fatty infiltration. Among the two extracts tested, ethanol fruit pulp extract at the dose of 100 mg/ml could afford significant protection against CCl4 induced hepatocellular injury. For in silico studies, lamivudin and tenofovir were used as standard to procure the targets. It was found that Gag-pol polyprotein was a target of paramount importance in the cure of hepatitis. Its structure was retrieved from PDB (ID: 1VRU). Thirty three compounds occurring in Aegle mermelos were studied, out of which only fifteen satisfied Lipenski’s criteria. These fifteen molecules were docked with the PDB ID: 1VRU in Hex docking tool. Alloimperatorin showed the best docking score with the binding energy -224.76 kcal/mol. Furthermore, the active site analysis of PDB ID: 1VRU was done using Q-site finder and the active site sequence was retrieved. Molecular property evaluation of the Alloimperatorin was done using Osiris property explorer which gave a positive drug score. From the present study, it can be concluded that, Aegle mermelos could offer a promising herbal drug for the cure of hepatitis.