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@ARTICLE{Nguyen:820505,
      author       = {Nguyen, Tin Trung and Tran, Duy Phuoc and Huy, Pham Dinh
                      Quoc and Hoang, Zung and Carloni, Paolo and Van Pham, Phuc
                      and Nguyen, Chuong and Li, Mai Suan},
      title        = {{L}igand binding to anti-cancer target {CD}44 investigated
                      by molecular simulations},
      journal      = {Journal of molecular modeling},
      volume       = {22},
      number       = {7},
      issn         = {0948-5023},
      address      = {Berlin},
      publisher    = {Springer},
      reportid     = {FZJ-2016-05799},
      pages        = {165},
      year         = {2016},
      abstract     = {CD44 is a cell-surface glycoprotein and receptor for
                      hyaluronan, one of the major components of the tumor
                      extracellular matrix. There is evidence that the interaction
                      between CD44 and hyaluronan promotes breast cancer
                      metastasis. Recently, the molecule F-19848A was shown to
                      inhibit hyaluronan binding to receptor CD44 in a cell-based
                      assay. In this study, we investigated the mechanism and
                      energetics of F-19848A binding to CD44 using molecular
                      simulation. Using the molecular mechanics/Poisson Boltzmann
                      surface area (MM-PBSA) method, we obtained the binding free
                      energy and inhibition constant of the complex. The van der
                      Waals (vdW) interaction and the extended portion of F-19848A
                      play key roles in the binding affinity. We screened natural
                      products from a traditional Chinese medicine database to
                      search for CD44 inhibitors. From combining pharmaceutical
                      requirements with docking and molecular dynamics
                      simulations, we found ten compounds that are potentially
                      better or equal to the F-19848A ligand at binding to CD44
                      receptor. Therefore, we have identified new candidates of
                      CD44 inhibitors, based on molecular simulation, which may be
                      effective small molecules for the therapy of breast cancer.},
      cin          = {IAS-5 / INM-9},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121},
      pnm          = {899 - ohne Topic (POF3-899)},
      pid          = {G:(DE-HGF)POF3-899},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000379014700020},
      pubmed       = {pmid:27342250},
      doi          = {10.1007/s00894-016-3029-6},
      url          = {https://juser.fz-juelich.de/record/820505},
}