In Silico Study on the Potential of Guaiacol Extract from Green Tea (Camellia sinensis) as a Stimulant for Carbanoic Anhydrase II in Renal Tubular Acidosis

Abstract

This study explores the potential of Guaiacol, a green tea extract from Camellia sinensis, as a stimulant in renal tubular acidosis through in-silico investigation on the Carbanoic Anhydrase II enzyme. Utilizing comprehensive computational tools including PyMOL, PyRx, Protein Plus, and the Lipinski's Rule of Five, a detailed examination of the molecular structure and its interactions with the target enzyme was conducted. The results from Protein Plus revealed interactions between Guaiacol and Carbanoic Anhydrase II. Quantitative parameters were determined with Binding Affinity values of -5, -4.7, and -4.5, along with RMSD values of 0, 0.956, and 1.412. The Lipinski's Rule of Five was employed to evaluate the compound's drug-like properties, with the findings indicating a molecular weight of 124, one hydrogen bond donor, two hydrogen bond acceptors, a log P of 1.4, and a molar reactivity of 34.65. Overall, these findings suggest that Guaiacol holds promising therapeutic potential in the treatment of renal tubular acidosis. Key words: Molecular Docking, Guaiacol, Carbanoic Anhydrase II, Renal Tubular Acidosis, Camellia sinensis