VIRTUAL SCREENING OF BETA-SECRETASE 1 (BACE1) INHIBITORS IN THE INDONESIAN HERBAL DATABASE AS USING AUTODOCK AND AUTODOCK VINA


Asti Anna Tanisa, Rezi Riadhi

Abstract


 

 Objective: Alzheimer’s is a neurodegenerative disease caused by the accumulation of senile plaque in the brain that affects neuronal system leading to a less sensitive cellular response from neurons. Previous research has found that beta-secretase 1 (BACE1) plays an important role in the senile plaque formation, become a target in Alzheimer’s medication.

Methods: In this study, virtual screening of BACE1 inhibitors on the Indonesian Herbal Database was done using AutoDock and AutoDock Vina. The screening was validated using the directory of useful decoys: Enhanced database. Parameters for validation process of AutoDock and AutoDock Vina are enrichment factor (EF), receiver operating characteristics, and area under the curve (AUC).

Results: The dimensions of grid boxes were 30×30×30 (AutoDock) and 11.25×11.25×11.25 (AutoDock Vina). The EF 1% and AUC values obtained from the AutoDock are 7.74 and 0.73, respectively, and in the AutoDock Vina are 4.6 and 0.77, respectively. Based on the virtual screening results, the top six compounds obtained using AutoDock (binding energy ranging from −7.84 kcal/mol to −8.79 kcal/mol) include: Azadiradione, cylindrin, lanosterol, sapogenin, simiarenol, and taraxerol. The top seven compounds (binding energy ranging from −8.8 kcal/mol to −9.4 kcal/mol) obtained using AutoDeck Vina include: Bryophyllin A, diosgenin, azadiradione, sojagol, beta-amyrin, epifriedelinol, and jasmolactone C.

Conclusions: Only azadiradione was obtained from the virtual screening conducted using both types of software; it interacts with the active region in BACE1 at residue Trp 76 (AutoDock result) and Thr 232 (AutoDock Vina result).  


Keywords


Virtual screening, Herbal database, BACE1, Molecular docking.

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About this article

Title

VIRTUAL SCREENING OF BETA-SECRETASE 1 (BACE1) INHIBITORS IN THE INDONESIAN HERBAL DATABASE AS USING AUTODOCK AND AUTODOCK VINA

Keywords

Virtual screening, Herbal database, BACE1, Molecular docking.

DOI

10.22159/ajpcr.2017.v10s5.23119

Date

01-10-2017

Additional Links

Manuscript Submission

Journal

Asian Journal of Pharmaceutical and Clinical Research
Special Issue October 2017 [PTMDS 2017] Page: 148-152

Print ISSN

0974-2441

Online ISSN

2455-3891

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Authors & Affiliations

Asti Anna Tanisa
Department of , Faculty of Pharmacy, Universitas Indonesia, Depok, Indonesia.
Indonesia

Rezi Riadhi
Department of , Faculty of Pharmacy, Universitas Indonesia, Depok, Indonesia.
Indonesia


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