Prediction of Combretum Activity as a Hepatoprotective through Screening of Active Compounds and Stabilization of Binding

Hepatitis is caused by several factors, including viral infections, chemical compounds, drugs, fats, and genetics. Both developing and developed countries are affected by this disease, highlighting the need for research on compounds with potential hepatoprotective properties. Therefore, this research aimed to screen hepatic enzyme inhibitor compounds CYP2E1 from the genus Combretum. In order to identify hepatoprotective compounds, computational methods can be used. The materials used were compounds derived from the genus Combretum and the CYP2E1 enzyme with the code 3 gph, the Autodock Vina docking method, and Yasara molecular dynamics were applied. The results included 98 compounds from Combretum. Active compounds were screened based on pharmacophore, druglikeness, and absorption predictions, which yielded 25 compounds. Docking showed 5 compounds with the lowest binding energy, including C00002886; C00015209; C00015319; C00015609; and C00015686. This research showed that 3 compounds from Combretum exhibit potential as hepatoprotective, including C00002886, C00015319, and C00015686.