title: Carbonic anhydrase inhibition by 1-aroyl-3-(4-aminosulfonylphenyl)thioureas.
abstract: A series of 1-aroyl-3-(4-aminosulfonylphenyl)thioureas containing free sulfonamide group has been evaluated for their ability to inhibit bovine carbonic anhydrase II (bCA, EC 4.2.1.1). All compounds in the series were able to inhibit bCA II, the most active inhibitor had IC50 value of 0.26 ± 0.01 µM. Molecular docking studies and detailed structure-activity relationship studies were carried out. The absorption, distribution, metabolism, excretion (ADME) properties, as a predictor of oral absorption, were computationally calculated and compared with the clinically used drug acetazolamide.
authors.affiliation: Department of Chemistry, Quaid-i-Azam University , Islamabad , Pakistan .
authors.forename: Aamer
authors.initials: A
authors.lastname: Saeed
authors.forename: Mariya
authors.initials: M
authors.lastname: Al-Rashida
authors.forename: Mehwish
authors.initials: M
authors.lastname: Hamayoun
authors.forename: Amara
authors.initials: A
authors.lastname: Mumtaz
authors.forename: Jamshed
authors.initials: J
authors.lastname: Iqbal
mesh_terms: D000086:Acetazolamide / Q000737:chemistry; D000818:Animals; D024402:Carbonic Anhydrase II / Q000737:chemistry*; D002257:Carbonic Anhydrase Inhibitors / Q000138:chemical synthesis / Q000737:chemistry*; D002417:Cattle; D017879:Isothiocyanates / Q000737:chemistry; D062105:Molecular Docking Simulation; D015394:Molecular Structure; D012996:Solutions; D013329:Structure-Activity Relationship; D000077145:Sulfanilamide; D013424:Sulfanilamides / Q000737:chemistry; D013890:Thiourea / Q000031:analogs & derivatives / Q000138:chemical synthesis / Q000737:chemistry*
chemical_list: D002257:Carbonic Anhydrase Inhibitors; D017879:Isothiocyanates; D012996:Solutions; D013424:Sulfanilamides; D000077145:Sulfanilamide; D024402:Carbonic Anhydrase II; D013890:Thiourea; D000086:Acetazolamide
keywords: ADME properties; carbonic anhydrase inhibitors; molecular docking; thiourea derived sulfonamides