02226nas a2200229 4500008004100000245011300041210006900154260001700223300001400240490000700254520148700261653002901748653001301777653001801790653003101808653002601839653002201865100003001887700002301917700001701940856003901957 2019 eng d00aVirtual Screening of Indonesian Herbal Database as Adenosine A2A Antagonist using AutoDock and AutoDock Vina0 aVirtual Screening of Indonesian Herbal Database as Adenosine A2A cOctober 2019 a1219-12240 v113 a

Objective: Previous research found that Adenosine A2A antagonist allows to reduce motor fluctuations, dyskinesia, protect from neurodegenerative disorder in Parkinson’s disease in the human brain which is chronic progressive of losing dopaminergic neurons. The aim of this study is to explore Indonesian herbal compounds as Adenosine A2A inhibitor using virtual screening method. Methods: In this study, virtual screening of Indonesian herbal database as Adenosine A2A inhibitor was done by AutoDock and AutoDock Vina and was validated by database from A Directory of Useful Decoys: Enhanced (DUD-E). The method was validated by Enrichment Factor (EF) and Area Under Curve (AUC) of Receiver Operating Characteristics (ROC) curve Results: Based on the validation results, grid box that was used in virtual screening using AutoDock is 60 × 60 × 60 with EF1% 16.5869 and AUC 0.8406. The two compounds Chitranone and 3-O-Methylcalopocarpin with binding energy -10.19 and -9.55 kcal/mol, respectively showing interaction with Adenosine A2A active site at residues ALA63, ILE66, ALA81, LEU85, PHE168, GLU169, MET177, TRP246, LEU249, ASN253 and ILE274. Conclusions: This study concludes that Chitranone and 3-O-Methylcalopocarpin could be proposed to be developed as Adenosine A2A antagonists.

10aAdenosine A2A antagonist10aAutoDock10aAutodock vina10aIndonesian herbal database10aParkinson’s disease10aVirtual Screening1 aSalamah, Nabilah, Nurtika1 aAryati, Widya, Dwi1 aYanuar, Arry uhttps://www.phcogj.com/article/999