title: Carbonic Anhydrase and Urease Inhibitory Potential of Various Plant Phenolics Using in vitro and in silico Methods.
abstract: Plant phenolics are known to display many pharmacological activities. In the current study, eight phenolic compounds, e.g., luteolin 5-O-β-glucoside (1), methyl rosmarinate (2), apigenin (3), vicenin 2 (4), lithospermic acid (5), soyasaponin II (6), rubiadin 3-O-β-primeveroside (7), and 4-(β-d-glucopyranosyloxy)benzyl 3,4-dihydroxybenzoate (8), isolated from various plant species were tested at 0.2 mm against carbonic anhydrase-II (CA-II) and urease using microtiter assays. Urease inhibition rate for compounds 1 - 8 ranged between 5.0 - 41.7%, while only compounds 1, 2, and 4 showed a considerable inhibition over 50% against CA-II with the IC50values of 73.5 ± 1.05, 39.5 ± 1.14, and 104.5 ± 2.50 μm, respectively, where IC50of the reference (acetazolamide) was 21.0 ± 0.12 μm. In silico experiments were also performed through two docking softwares (Autodock Vina and i-GEMDOCK) in order to find out interactions between the compounds and CA-II. Actually, compounds 6 (30.0%) and 7 (42.0%) possessed a better binding capability toward the active site of CA-II. According to our results obtained in this study, among the phenolic compounds screened, particularly 1, 2, and 4 appear to be the promising inhibitors of CA-II and may be further investigated as possible leads for diuretic, anti-glaucoma, and antiepileptic agents.
authors.affiliation: Department of Chemistry, University of Swabi, Anbar, Khyber Pakhtunkhwa, 23561, Pakistan.
authors.forename: Abdur
authors.initials: A
authors.lastname: Rauf
authors.affiliation: State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, No. 15 East Road of North Third Ring, Chao Yang District, Beijing, 100029, P. R. China.
authors.forename: Muslim
authors.initials: M
authors.lastname: Raza
authors.affiliation: Department of Chemistry, University of Education Lahore, Campus Dera Ghazi Khan, 32200, Punjab, Pakistan.
authors.forename: Muhammad
authors.initials: M
authors.lastname: Saleem
authors.affiliation: Department of Pharmacognosy, Faculty of Pharmacy, Karadeniz Technical University, 61080, Trabzon, Turkey.
authors.forename: Ufuk
authors.initials: U
authors.lastname: Ozgen
authors.affiliation: Department of Pharmaceutical Botany, Faculty of Pharmacy, Atatürk University, 25240, Erzurum, Turkey.
authors.forename: Esen Sezen
authors.initials: ES
authors.lastname: Karaoglan
authors.affiliation: Department of Pharmacognosy, Faculty of Pharmacy, Karadeniz Technical University, 61080, Trabzon, Turkey.
authors.forename: Gulin
authors.initials: G
authors.lastname: Renda
authors.affiliation: Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Hacettepe University, 06100, Ankara, Turkey.
authors.forename: Erhan
authors.initials: E
authors.lastname: Palaska
authors.affiliation: Department of Pharmacognosy, Faculty of Pharmacy, Gazi University, 06330, Ankara, Turkey.
authors.forename: Ilkay Erdogan
authors.initials: IE
authors.lastname: Orhan
mesh_terms: D002257:Carbonic Anhydrase Inhibitors / Q000494:pharmacology*; D020134:Catalytic Domain; D003198:Computer Simulation; D062105:Molecular Docking Simulation; D010636:Phenols / Q000494:pharmacology*; D010936:Plant Extracts / Q000737:chemistry / Q000494:pharmacology; D011485:Protein Binding; D013329:Structure-Activity Relationship; D014510:Urease / Q000037:antagonists & inhibitors*
chemical_list: D002257:Carbonic Anhydrase Inhibitors; D010636:Phenols; D010936:Plant Extracts; D014510:Urease
keywords: Carbonic anhydrase; Enzyme inhibition; Molecular docking; Phenolics; Urease