Universitas Indonesia Conferences, 1st International Conference on Advance Pharmacy and Pharmaceutical Sciences

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Virtual Screening of Indonesian Herbal Database as Beta-Secretase 1 Inhibitor (BACE1) using Autodock and Autodock Vina
Asti Anna Tanisa, Arry Yanuar, Rezi Riadhi Syahdi

Last modified: 2016-11-03


Alzheimer is a neurodegenerative disease that can cause by the accumulation of senile plaque in brain and will affect neuronal system leading to a less sensitive cellular response from neuron. Previous research found that BACE1 takes an important role in formation of senile plaque so BACE1 can be the target in Alzheimer's medication. In this study, virtual screening of Indonesian Herbal Database as BACE inhibitor was done by Autodock and Autodock Vina and was validated by database from A Directory of Useful Decoys: Enhanced (DUD-E). Validation process of Autodock and Autodock Vina was calculated by parameters such as Enrichment Factor, Receiver Operating Characteristics, and Area Under Curve. It can be concluded that the grid box this study used are 30x30x30 grid for Autodock and 11,25x11,25x11,25 for Vina. EF 1% and AUC obtained from grid 30 in Autodock are 7,74 and 0,73, whereas in Vina are 4,6 and 0,77. Based on the virtual screening result, top six compounds that were obtained using Autodock (binding energy kcal/mol -7,84 ~ -8,79) are Cylindrin, Lanosterol, Sapogenin, Simiarenol, and Taraxerol. Virtual screening result from Autodock Vina gives top seven compounds (binding energy kcal/mol -8,8 ~ -9,4) and these compounds are Bryophyllin A, Diosgenin, Azadiradione, Sojagol, Beta amyrin, Epifriedelinol, and Jasmolactone C. Only Azadiradione gives virtual screening result from both software and interacts with the active region in BACE1 at residue Trp 76 from Autodock's result and Thr 232 from Autdock Vina's result.