Computational Study on Docking of Laccase and Cyanide-Bridged Ag-Cu Complex for Designing the Improved Biofuel Cell Cathode

Gourisankar Roymahapatra1,Email

Sayantan Pradhan2

Suzune Sato3

Daisuke Nakane3

Milan Hait4

Shampa Bhattacharyya5

Ritam Saha1,6

Takashiro Akitsu3,Email

1Department of Applied Sciences, Haldia Institute of Technology, Haldia 721657, West Bengal, India
2Department of Chemistry, Jadavpur University, Kolkata, West Bengal, India.
3Department of Chemistry, Faculty of Science, Tokyo University of Science, Tokyo, Japan
4Department of Chemistry, Dr. C. V. Raman University, Kota, Bilaspur, India.
5Department of Chemistry, Hansraj College, University of Delhi, Delhi 110 007, India
6Department of Chemical Engineering, Haldia Institute of Technology, Haldia 721657, West Bengal, India

Abstract

The extrinsic catalytic properties of the laccase enzyme enable it to oxidize a wide range of metallic compounds, making it an essential enzyme for producing biofuel. We have employed computational and experimental approaches while searching cathode materials for biofuel cells composed of laccase and various metal complexes. Laccase is an oxygen-reducing copper enzyme. In this present study, we have focused on the complicated and hybrid systems of enzymes and metal complexes, which are quite different from the single-component system of metal complexes. We have obtained simple and reliable data of steric (crystal) structures and the corresponding electronic (optical, magnetic or electrochemical) properties and interpreted them with the conventional computational methods using the conceptual density functional theory (CDFT) framework. We have also applied some unique computational methods like molecular docking to observe the interaction pattern of laccase and a known cyanide-bridged trinuclear Ag-Cu-Ag complex. Electronic structures of the molecules and the prediction of folding of laccase enzyme were explained by the Fukui function which is supported by laccase-Ag-Cu-Ag complex docking. In this study, we have applied several computational to explore the laccase-metal complex hybrid system. Our findings can be applied in designing new compounds which can be used in growing biofuel and bioremediation industries.

Computational Study on Docking of Laccase and Cyanide-Bridged Ag-Cu Complex for Designing the Improved Biofuel Cell Cathode