Presentation Information
[22a-P03-10]Interaction analysis of factor Xa inhibitors based on MM-MD/FMO combination
〇Ryohei Yoshine1, Yoshinori Hirano2, Hideo Doi1, Shun Kitahara1, Kazuki Akisawa1, Koji Okuwaki1,3, Eiji Yamamoto2, Kenji Yasuoka2, Yuji Mochizuki1,4 (1.Rikkyo Univ., 2.Keio Univ., 3.JSOL., 4.Univ. Tokyo.)
Keywords:
Factor Xa Inhibitors,MD-FMO combination calculation,Interaction analysis
We have performed a series of statistical interaction analyses for complexes formed between Factor Xa and four of its inhibitors using MD-FMO combination calculations. The pharmacophore consists of two pockets, S1 and S4, and the interacting amino acid residues in each pocket were found to be different for each ligand. We also confirmed the existence of amino acid residues whose interaction is enhanced by the charge of the ligand and the entry of water into the interior of the pockets.