| Summary: | ABSTRACT
Due to their ability to inhibit cyclooxygenase-2 (COX-2), certain flavonoids show anti-inflammatory effects.
Quercetin is a flavonoid suitable to be chosen as the lead compound for development of safe anti-inflammatory
agent, because in addition to its anti-inflammatory effect, quercetin shows a/~oprotective effect in gastrointestinal
track. The objective of this research is to study the binding modes of certain flavonoids and predict the quercetin
derivatives inhibiton activity on COX-2 by means of docking method using ArgusLab 4.0.1 software. Some
flavonoids (7-hydroxyflavone, apigenin, galangin, kaempferol, quercetin, naringenin and daidzein) and quercetin
derivatives were used as ligands for docking study. The COX-2 structure was obtained from Brookhaven protein
databank. After assigning hydrogen atoms and charges, computational docking was performed. The docking results
were evaluated based on the binding energy and hydrogen bonding of the ligands on binding site of COX-2. A curve
constructed by plotting binding energy versus logarithm of IC50 of flavonoids shows a good correlation with a
regression equation of log IC50= 0.806911Gbind + 9.4456 (r = 0.9226
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