Virtual Screening of Indonesian Herbal Database for Discovery of Procaspase-3 Activators Using Autodock and Autodock Vina

Objective: Cancer is a disease where body cell grows abnormal, spread to every part of human body. Previous studies have found excessive expression of Procaspase-3 on cancer that must be activated to Caspase-3 to induce apoptotic in cells. Methods: Virtual screening of Indonesian Herbal Database was carried out to discover Procaspase-3 activators. This study was validated using enrichment factor (EF), receiver operating characteristics (ROC) area under curve (AUC) parameters. Among 1412 compounds were screened using Autodock and Autodock Vina software. Results: The virtual screening results using Autodock obtained the best ten compounds with binding energy -8.28 ~ -9.31 kcal/mol and Autodock Vina obtained the best ten compounds with binding energy -8.1 ~ -8.8 kcal/mol. Both virtual screening software showed two compounds in common, i.e., betulinic acid and maslinic acid. Conclusion: Betulinic acid interacts with Leu136A, Lys137A, Tyr195A and Pro201 residues in Autodock and Autodock Vina. While maslinic acid interacts with Leu136A, Lys137A and Pro201 residues in Autodock and Autodock Vina.