TY - JOUR T1 - Computational investigation of the selectivity of salen and tetrahydrosalen compounds towards the tumor-associated hCA XII isozyme. AU - Akdemir,Atilla, AU - De Monte,Celeste, AU - Carradori,Simone, AU - Supuran,Claudiu T, Y1 - 2014/03/25/ PY - 2014/3/27/entrez PY - 2014/3/29/pubmed PY - 2015/9/16/medline KW - Carbonic anhydrase inhibitor KW - docking KW - salen KW - tetrahydrosalen SP - 114 EP - 8 JF - Journal of enzyme inhibition and medicinal chemistry JO - J Enzyme Inhib Med Chem VL - 30 IS - 1 N2 - In previous work, 14 salen and tetrahydrosalen compounds have been synthesized and tested in enzyme inhibition assays against cytosolic human carbonic anhydrase isozymes I and II (hCA I and II) and tumor-associated isozymes IX and XII (hCA IX and XII). These compounds show selectivity against hCA XII over hCA I, II and IX. In this study, molecular modeling and docking studies were applied to understand this preference of the compounds for hCA XII. Most likely, the compounds can displace the zinc-bound water molecule of hCA XII to form a direct interaction with the Zn(2+) ion. In the other isozymes, the compounds might not be able to displace the water molecule nor are they expected to interact with the Zn(2+) ion. SN - 1475-6374 UR - https://www.unboundmedicine.com/medline/citation/24666302/Computational_investigation_of_the_selectivity_of_salen_and_tetrahydrosalen_compounds_towards_the_tumor_associated_hCA_XII_isozyme_ L2 - https://www.tandfonline.com/doi/full/10.3109/14756366.2014.892936 DB - PRIME DP - Unbound Medicine ER -