Carbonic Anhydrase and Urease Inhibitory Potential of Various Plant Phenolics Using in vitro and in silico Methods

Area of Science:

• Biochemistry
• Pharmacology
• Natural Products Chemistry

Background:

• Plant phenolics exhibit diverse pharmacological activities.
• Carbonic anhydrase-II (CA-II) is a key enzyme implicated in various physiological processes and diseases.
• Urease is an enzyme with implications in certain medical conditions and agricultural applications.

Purpose of the Study:

• To evaluate the inhibitory potential of eight isolated plant phenolic compounds against carbonic anhydrase-II (CA-II) and urease.
• To identify promising phenolic compounds for further development as therapeutic agents.
• To explore the molecular interactions between phenolic compounds and CA-II using in silico methods.

Main Methods:

• Microtiter assays were employed to determine the inhibitory rates against CA-II and urease.
• In silico docking studies using Autodock Vina and i-GEMDOCK were performed to analyze compound-CA-II interactions.
• IC50 values were calculated for compounds exhibiting significant CA-II inhibition.

Main Results:

• Urease inhibition rates for the tested compounds ranged from 5.0% to 41.7%.
• Compounds 1 (luteolin 5-O-β-glucoside), 2 (methyl rosmarinate), and 4 (vicenin 2) demonstrated significant CA-II inhibition (>50%) with IC50 values of 73.5 ± 1.05 μm, 39.5 ± 1.14 μm, and 104.5 ± 2.50 μm, respectively.
• In silico analysis indicated that compounds 6 (soyasaponin II) and 7 (rubiadin 3-O-β-primeveroside) had better binding capabilities to the CA-II active site.

Conclusions:

• Phenolic compounds 1, 2, and 4 are identified as potent inhibitors of CA-II.
• These compounds hold promise for further investigation as potential leads for developing diuretic, anti-glaucoma, and antiepileptic drugs.
• The study highlights the therapeutic potential of natural phenolic compounds in targeting CA-II.