@article {999, title = {Virtual Screening of Indonesian Herbal Database as Adenosine A2A Antagonist using AutoDock and AutoDock Vina}, journal = {Pharmacognosy Journal}, volume = {11}, year = {2019}, month = {October 2019}, pages = {1219-1224}, type = {Original Article}, chapter = {1219}, abstract = {

Objective: Previous research found that Adenosine A2A antagonist allows to reduce motor fluctuations, dyskinesia, protect from neurodegenerative disorder in Parkinson{\textquoteright}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 {\texttimes} 60 {\texttimes} 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.

}, keywords = {Adenosine A2A antagonist, AutoDock, Autodock vina, Indonesian herbal database, Parkinson{\textquoteright}s disease, Virtual Screening}, doi = {10.5530/pj.2019.11.189}, author = {Nabilah Nurtika Salamah and Widya Dwi Aryati and Arry Yanuar} } @article {998, title = {Virtual Screening of Indonesian Herbal Database as alpha-Amino-3- Hydroxy-5-Methyl-4 Isoxazolepropionic Acid (AMPA) Antagonist}, journal = {Pharmacognosy Journal}, volume = {11}, year = {2019}, month = {October 2019}, pages = {1204-1210}, type = {Original Article}, chapter = {1204}, abstract = {

Objective: Ischemic stroke is one type of circulatory disturbance caused by blood clots that block blood flow to the brain. One of the impact of ischemia is nerve cell damage due to excitotoxicity. Inhibition of the ionotropic glutamate receptor such as the AMPA receptor, becomes an essential approach to the treatment of ischemia. This study aims to explore the possibility of an Indonesian herbal compound as an AMPA receptor antagonist. Methods: In this study, virtual screening of 2233 herbal compounds was performed by docking method using AutoDock to find the antagonist candidate of AMPA receptor from Indonesian herbal database. The virtual screening method was validated by an area under curve (AUC) of the ROC curve and enrichment factor (EF). Lipinski{\textquoteright}s Rule of Five was used to filter the screening result. Results: The validation of virtual screening result showed that AUC was 0.9385 and EF 1\% was 23.5550. The screening result of Indonesian herbal database showed top five compound sanggenol O, blazeispirol X, progesterone, nimolicinol and boeravinone F (-8.51; -8.39; -8.19; -8.17; -8.08 kcal/mol, respectively) and have interaction with TYR61 and THR91 residues of AMPA receptor. Conclusion: Five compounds of the Indonesia herbal database were shown as hits of AMPA receptor antagonist based on the docking method.

}, keywords = {AMPA receptor, AutoDock, Herbal plants, Neuroprotective, Virtual Screening}, doi = {10.5530/pj.2019.11.187}, author = {Rezi Riadhi Syahdi and Chindy Dwi Martinah and Arry Yanuar} }