TY - GEN
T1 - Molecular docking study of anti-inflammatory biomarkers in sulawesi propolis as potent inhibitors of cyclooxygenase-2
AU - Flamandita, Darin
AU - Sahlan, Muhamad
AU - Lischer, Kenny
AU - Pratami, Diah Kartika
N1 - Funding Information:
ACKNOWLEDGMENT The authors would like to thank the financial support from DRPM Universitas Indonesia (Grant No. NKB-0067/UN2.R3.1/HKP.05.00/2019) of Hibah Publikasi Internasional Terindeks (PIT 9) 2019.
Funding Information:
The authors would like to thank the financial support from DRPM Universitas Indonesia (Grant No. NKB-0067/UN2.R3.1/HKP.05.00/2019) of Hibah Publikasi Internasional Terindeks (PIT 9) 2019.
Publisher Copyright:
© 2019 IEEE.
PY - 2019/6
Y1 - 2019/6
N2 - NSAIDs seemingly arrived in their usage limitations as inflammatory drugs due to showing several side effects including gastrointestinal ulcerogenic activity and kidney dysfunction. Inflammatory response is known to be primarily controlled by Cyclooxygenase-2 (COX-2), thus suggesting it to be an important target for identifying novel inhibitor. Recently, Tetragonula biroi aff. stingless bee species from Sulawesi, Indonesia was known to have anti-inflammatory biomarkers, namely alpha-tocopherol succinate, xanthoxyletin, and deoxy-podophyllotoxin. Present study aims to discover new potent inhibitor of COX-2 from mentioned propolis by in silico approach. This experiment was used AutoDock Tools 1.5.6 to prepare the structure of ligand and protein, AutoDock Vina to evaluate the binding affinity and LigPlot to visualize in 2-dimensional graphic of the binding pose. Docking studies amongst three candidates revealed that xanthoxyletin found to be the most potent inhibitor of COX-2 with binding affinity of-8.9 kcal/mol.
AB - NSAIDs seemingly arrived in their usage limitations as inflammatory drugs due to showing several side effects including gastrointestinal ulcerogenic activity and kidney dysfunction. Inflammatory response is known to be primarily controlled by Cyclooxygenase-2 (COX-2), thus suggesting it to be an important target for identifying novel inhibitor. Recently, Tetragonula biroi aff. stingless bee species from Sulawesi, Indonesia was known to have anti-inflammatory biomarkers, namely alpha-tocopherol succinate, xanthoxyletin, and deoxy-podophyllotoxin. Present study aims to discover new potent inhibitor of COX-2 from mentioned propolis by in silico approach. This experiment was used AutoDock Tools 1.5.6 to prepare the structure of ligand and protein, AutoDock Vina to evaluate the binding affinity and LigPlot to visualize in 2-dimensional graphic of the binding pose. Docking studies amongst three candidates revealed that xanthoxyletin found to be the most potent inhibitor of COX-2 with binding affinity of-8.9 kcal/mol.
KW - Anti-inflammatory
KW - AutoDock Vina
KW - COX-2 Inhibitor
KW - Molecular Docking
KW - Sulawesi Propolis
UR - http://www.scopus.com/inward/record.url?scp=85084558223&partnerID=8YFLogxK
U2 - 10.1109/ICIRD47319.2019.9074773
DO - 10.1109/ICIRD47319.2019.9074773
M3 - Conference contribution
AN - SCOPUS:85084558223
T3 - 2nd IEEE International Conference on Innovative Research and Development, ICIRD 2019
BT - 2nd IEEE International Conference on Innovative Research and Development, ICIRD 2019
PB - Institute of Electrical and Electronics Engineers Inc.
T2 - 2nd IEEE International Conference on Innovative Research and Development, ICIRD 2019
Y2 - 28 June 2019 through 30 June 2019
ER -
