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[摘要]：We conducted in silico screening for human peroxisome proliferator-activated receptor gamma (hPPAR gamma) by performing in automated docking study with 450 flavonoids. Among the eight flavonoids is possible agonises of hPPAR gamma, only 3,6-dihydroxyflavone (4) increased the binding between PPAR gamma and steroid receptor coactivator-I (SRC-I), approximately 5-fold, and showed one order higher binding affinity for PPAR gamma than a reference compound, indomethacin. The 6-hydroxy group or the A-ring of 3,6-dihydroxyflavone (4) participated in hydrogen-bonding interactions with the side chain of Tyr327, His449, and Tyr473. The B-ring formed a hydrophobic interaction with Leu330, Leu333, Val339, Ile341, and Met364. Therefore, 3,6-dihydroxyflavone is a potent agonise of hPPAR with cytotoxic effects on human cervical and prostate cancer cells. |
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