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@ARTICLE{Rasheed:617347,
      author       = {Rasheed, Saima and Huda, Noor ul and Fisher, S. Zoë and
                      Falke, Sven and Gul, Sadaf and Ahmad, Malik Shoaib and
                      Choudhary, M. Iqbal},
      title        = {{I}dentification, crystallization, and first {X}-ray
                      structure analyses of phenyl boronic acid-based inhibitors
                      of human carbonic anhydrase-{II}},
      journal      = {International journal of biological macromolecules},
      volume       = {267},
      issn         = {0141-8130},
      address      = {New York, NY [u.a.]},
      publisher    = {Elsevier},
      reportid     = {PUBDB-2024-06713},
      pages        = {131268},
      year         = {2024},
      note         = {Waiting for fulltext},
      abstract     = {Human carbonic anhydrases (hCAs) play a central role in
                      various physiological processes in the human body. HCAs
                      catalyze the reversible hydration of CO2 into HCO3−, and
                      hence maintains the fluid and pH balance. Overexpression of
                      CA II is associated with diseases, such as glaucoma, and
                      epilepsy. Therefore, CAs are important clinical targets and
                      inhibition of different isoforms, especially hCA II is used
                      in treatment of glaucoma, altitude sickness, and epilepsy.
                      Therapeutically used CA inhibitors (CAI) are
                      sulfonamide-based, such as acetazolamide, dichlorphenamide,
                      methazolamide, ethoxzolamide, etc. However, they exhibit
                      several undesirable effects such as numbness, tingling of
                      extremities, malaise, metallic taste, fatigue, renal
                      calculi, and metabolic acidosis. Therefore, there is an
                      urgent need to identify safe and effective inhibitors of the
                      hCAs. In this study, different phenyl boronic acids 1–5
                      were evaluated against bovine (bCA II) and hCA II. Among
                      all, compound 1 (4-acetylphenyl boronic acid) was found to
                      be active against bCAII and hCA II with IC50 values of 246
                      ± 0.48 and 281.40 ± 2.8 μM, respectively, while the
                      remaining compounds were found in-active. Compound 1 was
                      identified as competitive inhibitor of hCA II enzyme (Ki =
                      283.7 ± 0.002 μM). Additionally, compound 1 was found to
                      be non-toxic against BJ Human fibroblast cell line. The
                      X-ray crystal structure for hCA II in-complex with compound
                      1 was evaluated to a resolution of 2.6 Å. In fact, this the
                      first structural analysis of a phenyl boron-based inhibitor
                      bound to hCA II, allowing an additional structure-activity
                      analysis of the compounds. Compound 1 was found to be
                      directly bound in the active site of hCA II by interacting
                      with His94, His119, and Thr199 residues. In addition, a bond
                      of 3.11 Å between the zinc ion and coordinated boron atom
                      of the boronic acid moiety of compound 1 was also observed,
                      contributing to binding affinity of compound 1 for hCA II.},
      cin          = {FS-CFEL-1-BMX},
      ddc          = {570},
      cid          = {I:(DE-H253)FS-CFEL-1-BMX-20210408},
      pnm          = {633 - Life Sciences – Building Blocks of Life: Structure
                      and Function (POF4-633)},
      pid          = {G:(DE-HGF)POF4-633},
      experiment   = {EXP:(DE-MLZ)External-20140101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {38580011},
      UT           = {WOS:001285901200001},
      doi          = {10.1016/j.ijbiomac.2024.131268},
      url          = {https://bib-pubdb1.desy.de/record/617347},
}