• Proposal of selective inhibitor for bacterial zinc metalloprotease: Molecular mechanics and ab initio molecular orbital calculations 

      Imai, Kyohei; Saito, Rysouke; Ezawa, Takyua; Sugiyama, Satoshi; Sylte, Ingebrigt; Kurita, Noriyuki (Journal article; Tidsskriftartikkel; Peer reviewed, 2022-10-11)
      The zinc metalloprotease pseudolysin (PLN) secreted from Pseudomonas aeruginosa degrades extracellular proteins to produce bacterial nutrition, and various types of PLN inhibitors have been developed to suppress the bacterial growth. However, as the structure of the ligand-binding pocket of PLN has large similarities to those of human matrix metalloproteinases (MMPs) and other human zinc metalloprotease, ...
    • Specific interactions between the alkaline protease of P. aeruginosa and its natural peptide inhibitor: ab initio molecular simulations 

      Saito, Ryosuke; Imai, Kyohei; Yamamoto, Shohei; Ezawa, Takuya; Sugiyama, Satohsi; Evenseth, Linn; Sylte, Ingebrigt; Kurita, Noriyuki (Journal article; Tidsskriftartikkel; Peer reviewed, 2021-12-16)
      Alkaline protease aeruginolysin (APR) is an important virulence factor in the evasion of the immune system by Pseudomonas aeruginosa (P. aeruginosa). The P. aeruginosa genome also encodes the highly potent and specifc APR peptide inhibitor (APRin). However, the structural reason for the signifcant inhibition has not been revealed. Using ab initio molecular simulations, we here investigated the ...