title: Chromatographic evaluation and QSAR optimization for benzoic acid analogues against carbonic anhydrase III.
abstract: An HPLC-size exclusion method was developed as an assay method to evaluate the binding of tested compounds with carbonic anhydrase III (CAIII) enzyme. Inhibition of CAIII by a group of benzoic acid analogues was characterized by vacancy (negative) peak intensity representing the fraction of the compounds bound with CAIII enzyme. Interestingly, p-hydroxyl benzoic acid and aspirin were found potent inhibitors against CAIII with affinity constants of 9954 and 9013 M(-1) respectively. Affinity values of twenty training compounds were modeled against thirty-five descriptors derived from their structures. Strong correlation was obtained between the affinity values and the formal charge of the molecules. Docking studies on training set compounds generated consensus scores having a strong agreement with affinity factors obtained from the chromatographic analysis.
authors: Department of Pharmaceutical Sciences, Faculty of Pharmacy , The University of Jordan, Amman , Jordan and.
authors: Muhammed
authors: M
authors: Alzweiri
authors: Qosay
authors: Q
authors: Al-Balas
authors: Yusuf
authors: Y
authors: Al-Hiari
mesh_terms: D001565:Benzoates / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D024403:Carbonic Anhydrase III / Q000037:antagonists & inhibitors* / Q000378:metabolism; D002257:Carbonic Anhydrase Inhibitors / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D002851:Chromatography, High Pressure Liquid; D004305:Dose-Response Relationship, Drug; D006801:Humans; D062105:Molecular Docking Simulation; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship
chemical_list: D001565:Benzoates; D002257:Carbonic Anhydrase Inhibitors; D024403:Carbonic Anhydrase III
keywords: Benzoic acid analogues; carbonic anhydrase III; vacancy chromatography