CO2 transformation on the active site of carbonic anhydrase enzyme leading to formation of H2CO3 - A biomimetic model through computational study

Year 2017, Volume: 1 Issue: 1, 17 - 26, 15.06.2017

Balasubramanian Vıswanathan Ramasamy Shanmugam Arunachalam Thamaraıchelvan

Abstract

Maximizing the
utilization of CO₂ through mimicking its activation by nature to
form H₂CO₃ is considered and tested. The active site
present in the carbonic anhydrase was chosen as the model and various electron
releasing and withdrawing substituents were introduced in the imidazole rings
to alter the activity of the enzyme model. To compare their activities, the
mechanistic pathway was probed for the pure and substituted models employing
DFT/B3LYP level of theory. Optimization was performed on structures and the
computed energies were used for elucidating the mechanistic pathway. The study
reveals that the designed active site model that mimics the nature’s process,
yields results similar to those observed in nature. The study will help the
process of capturing and activation of CO₂ effectively to form H₂CO_3.

Keywords

CO2, carbonic anhydrase, DFT, H2CO3

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