- Turkish Computational and Theoretical Chemistry
- Vol: 1 Issue: 1
- CO2 transformation on the active site of carbonic anhydrase enzyme leading to formation of H2CO3 - A...
CO2 transformation on the active site of carbonic anhydrase enzyme leading to formation of H2CO3 - A biomimetic model through computational study
Authors : Balasubramanian Viswanathan, Ramasamy Shanmugam, Arunachalam Thamaraichelvan
Pages : 17-26
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Publication Date : 2017-06-15
Article Type : Research
Abstract :Maximizing the utilization of CO 2 through mimicking its activation by nature to form H 2 CO 3 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 CO 2 effectively to form H 2 CO 3.Keywords : CO2, carbonic anhydrase, DFT, H2CO3