title: Kinetic and docking studies of cytosolic/tumor-associated carbonic anhydrase isozymes I, II and IX with some hydroxylic compounds.
abstract: A series of hydroxylic compounds (1-10, NK-154 and NK-168) have been assayed for the inhibition of three physiologically relevant carbonic anhydrase isozymes, the cytosolic isozymes I, II and tumor-associated isozyme IX. The investigated compounds showed inhibition constants in the range of 0.068-4003, 0.012-9.9 and 0.025-115 μm at the hCA I, hCA II and hCA IX enzymes, respectively. In order to investigate the binding mechanisms of these inhibitors, in silico studies were also applied. Molecular docking scores of the studied compounds are calculated using scoring algorithms, namely Glide/induced fit docking. The inhibitory potencies of the novel compounds were analyzed at the human isoforms hCA I, hCA II and hCA IX as targets and the KI values were calculated.
authors.affiliation: a Department of Biophysics , School of Medicine, Bahçeşehir University , Istanbul , Turkey .
authors.forename: Serdar
authors.initials: S
authors.lastname: Durdagi
authors.affiliation: b Department of Chemistry , Science Faculty, Ege University , Izmir , Turkey .
authors.forename: Neslihan
authors.initials: N
authors.lastname: Korkmaz
authors.affiliation: c Department of Chemistry , Science & Art Faculty, Balikesir University , Balikesir , Turkey .
authors.forename: Semra
authors.initials: S
authors.lastname: Işık
authors.affiliation: d Polo Scientifico, Laboratorio Di Chimica Bioinorganica, Università Degli Studi Di Firenze , Florence , Italy .
authors.forename: Daniela
authors.initials: D
authors.lastname: Vullo
authors.affiliation: b Department of Chemistry , Science Faculty, Ege University , Izmir , Turkey .
authors.forename: Demet
authors.initials: D
authors.lastname: Astley
authors.affiliation: e Department of Agricultural Biotechnology , Faculty of Agriculture, Ondokuz Mayıs University , Samsun , Turkey , and.
authors.forename: Deniz
authors.initials: D
authors.lastname: Ekinci
authors.affiliation: a Department of Biophysics , School of Medicine, Bahçeşehir University , Istanbul , Turkey .
authors.forename: Ramin E
authors.initials: RE
authors.lastname: Salmas
authors.affiliation: f Department of Chemistry , Art and Science Faculty, Ağrı Ibrahim Cecen University , Agri , Turkey.
authors.forename: Murat
authors.initials: M
authors.lastname: Senturk
authors.affiliation: d Polo Scientifico, Laboratorio Di Chimica Bioinorganica, Università Degli Studi Di Firenze , Florence , Italy .
authors.forename: Claudiu T
authors.initials: CT
authors.lastname: Supuran
mesh_terms: D000465:Algorithms; D002256:Carbonic Anhydrases / Q000378:metabolism*; D007527:Isoenzymes / Q000378:metabolism*; D007700:Kinetics; D062105:Molecular Docking Simulation
chemical_list: D007527:Isoenzymes; D002256:Carbonic Anhydrases
keywords: Cancer; carbonic anhydrase; docking; hydroxyl; interaction