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We review our recent collaborative study, performed by computational physicists and biochemists, of the enzyme effects due to the drug called febuxostat. Febuxostat, which was recently approved in the US, European Union and Japan for treatment of gout, inhibits xanthine oxidoreductase (XOR)-mediated generation of uric acid during purine catabolism. Experiments have shown that febuxostat has strong effects on mammalian XOR but not on bacterial XOR, although the two enzymes have similar three-dimensional structures. To clarify the difference in the inhibitory power of febuxostat, we performed docking and molecular dynamics simulations for mammalian and bacterial XORs. We found that the static structures are not sufficient to explain the binding difference and that important interactions occur between febuxostat and the active region of the enzymes which suggests a better strategy for drug design. (日本医科大学医学会雑誌 2012; 8: 222―227)

理論生物物理と生化学を組み合わせた薬効研究 キサンチン酸化還元酵素と阻害剤フェブキソスタットの結合機序

理論生物物理と生化学を組み合わせた薬効研究キサンチン酸化還元酵素と阻害剤フェブキソスタットの結合機序