DOI Number : 10.5614/itbj.sci.2009.41.2.5
Hits : 2

Analyzing the Interaction of Andrographolide and Neoandrographolide, Diterpenoid Compounds From Andrographis Paniculata (Burm.F) Nees, to Cyclooxygenase-2 Enzyme by Docking Simulation

Jutti Levita1,2, Enade P. Istyastono2, Asíari Nawawi1, Abdul Mutholib3,  Iwan J.P. de Esch2 & Slamet Ibrahim Surantaatmadja1

1School of Pharmacy, Institut Teknologi Bandung,
Jl. Ganesha 10 Bandung 40116, West Java, Indonesia  
2Faculteit der Exacte Wetenschappen, Vrije Universiteit, De Boelelaan 1083, 1081 HV, Amsterdam, The Netherlands, Email:;
3BATAN Serpong, Indonesia, email:


Cyclooxygenase (COX), an enzyme involved in the conversion of arachidonic acid to prostaglandins, exists in two isoforms, which are COX-1 and COX-2. Despite the similarities of COX-1 and COX-2, the two isoforms show subtle differences in amino acid composition at the active sites. Since  COX-1 has isoleucine, a bulkier amino acid  at position 523 than COX-2ís valine, it allows COX-2 to have a larger space in its active site.  Andrographolide reduces COX-2 expression induced by PAF and fMLP in HL60/neutrophils. Neoandrographolide inhibits COX-2 expression at the translational level. The purpose of this study is to examine the binding modes of andrographolide and neoandrographolide against COX-1 and COX-2 in terms of hydrogen bonds and docking energy, to understand their antiinflammatory property. The docking study indicates that both andrographolide and neoandrographolide are able to be located in the COX-2ís binding pocket but not in the COX-1ís. It confirms that COX-1ís binding pocket is smaller than COX-2ís. Based on this study, both andrographolide and neoandrographolide show selective inhibitory property to COX-2. Their selectivity are due to their specific interaction with Arg 513 in the binding pocket of COX-2, which is also shown by SC-558, a COX-2 selective inhibitor.

Keywords: COX, andrographolide, neoandrographolide, docking simulation

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