Effects of 4-Ethyl Resorcinol and 5-Methylresorcinol on Human Carbonic Anhydrase-I and Molecular Docking Study

Abstract

Carbonic Anhydrase-I (CA-I) is the most abundant CA isozyme expressed in human erythrocytes and the gastrointestinal (GI) tract. CA-I acts in promoting biocalcification. It is well known that inhibitors of carbonic anhydrase (CAIs) are widely used in the remedy of some diseases such as edema, glaucoma, idiopathic intracranial hypertension, and osteoporosis. So, in this study, it was aimed to analyze primer effects of 4-ethylresorcinol and 5-methylresorcinol on hCA-I and to clarify inhibition profiles of compounds. For this purpose, firstly hCA-I was isolated from human erythrocytes by affinity chromatography. Secondly, in vitro inhibition studies were performed and interactions between compounds and enzyme were explained via molecular docking study. Both 4-ethylresorcinol and 5-methylresorcinol inhibited the enzyme competitively with Ki constant of 0.81±0.23 and 0.79±0.14 μM. According to molecular docking analysis estimated free energy of binding of compounds were predicted as -4.81 and -4.51 kcal.mol-1 respectively.

Keywords

• Binding energy
• carbonic anhydrase-1
• inhibition
• in vitro
• molecular docking
• resorcinol

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