01844nas a2200205 4500008004100000245012600041210006900167300001000236490000700246520120600253653001401459653001101473653001101484653002701495653002201522100002501544700001701569700001701586856003501603 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-xx0 vxx3 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 aSyahdi, Rezi, Riadhi1 aAnnissa, Ayu1 aYanuar, Arry uhttps://phcogj.com/article/871