Structure-Based in Silico Study of 6-Gingerol, 6-Ghogaol, and 6-Paradol, Active Compounds of Ginger (Zingiber officinale) as COX-2 Inhibitors

摘要

Ginger’s ( Zingiber officinale ) phenolic compounds, that are 6-gingerol, 6-shogaol, and 6-paradol, have been proven to show anti-inflammatory activity. The purpose of this paper was to discover whether these compounds are potential to be used as COX-2 inhibitors through structure-based in silico study, which is based on the character of the receptor. Docking was performed to the binding pockets of both COX-1 and COX-2 enzymes, to examine their selective character on COX-2. The binding pockets used in this project were the sites where flurbiprofen and SC-58, crystallized in the enzymes. The scoring value of the interaction of 6-gingerol, 6-shogaol, and 6-paradol with COX-1 were -7.40, -7.27, and -7.20 kcal/mol, while with COX-2 were -7.97, -8.10, and -7.80 kcal/mol, respectively. K i value to COX-1 were 3.78, 4.66, and 5.30 ?M,? while to COX-2 were 1.46, 1.16, and 1.93 ?M, respectively. We also calculated the selectivity index value of these compounds to COX-2 and resulted an interval of 0.2 to 0.4, which indicated that all tested compounds could be classified as preferential COX-2 inhibitors. It can be concluded that 6-gingerol, 6-shogaol, and 6-paradol could be developed as COX-2 inhibitors.