01808nas a2200193 4500008004100000245012600041210006900167300001000236520120900246653001401455653001101469653001101480653002701491653002201518100000501540700001701545700001701562856003501579 2019 eng d00aVirtual Screening of Indonesian Herbal Database for Discovery of Procaspase-3 Activators Using Autodock and Autodock Vina0 aVirtual Screening of Indonesian Herbal Database for Discovery of axx-xx3 a

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

10aApoptotic10aCancer10aHerbal10aProcaspase-3 activator10aVirtual Screening1 a1 aAnnissa, Ayu1 aYanuar, Arry uhttps://phcogj.com/article/839