The study of in silico features and mechanisms of cellulase adsorption from Aspergillus niger on synthetic polymers
Abstract
Currently, the pulp and paper industry is predominantly based on the chemical hydrolysis of cellulose, which results in a high environmental burden. The severity of the problem can be reduced by the use of immobilized cellulase. In addition, cellulases have the ability to convert lignocellulosic material into fermentable sugars used as substrates for the formation of biofuels.
A number of ion-exchange resins and fibres, as well as chitosan derivatives, have been proposed for the preparation of composite biocatalysts based on cellulase. It has been established that synthetic ion-exchange resins AV-17-2P, KU-2, fibres VION KN-1, VION AN-1, as well as carboxymethyl chitosan and chitosan sulphate can be used as carriers for the immobilization of cellulase from Aspergillus niger (PDB ID: 5I77).
The data were obtained by molecular docking using the AutoDock Vina program, analysed using LigPlot, visualization was carried out using the Maestro 10.3 program. The parameters of tunnels, pores, and interior cavities were calculated using the MOLE program.
As a result of the study, it was found that all the studied carriers for immobilization bind in the region of the active site of the enzyme, which, on the one hand, can lead to its screening for the substrate, but, on the other hand, the effect of stabilizing the spatial structure of the cellulase active site can occur.
After adsorption on most of the studied carriers, the cellulase molecule acquired a more compact structure, as was evidenced by a decrease in the number of tunnels or their complete absence during the formation of the enzyme complex with VION AN-1 and chitosan sulphate. The only exception was KU-2, immobilization on which led to an increase in the number and length of tunnels in the enzyme structure.
There were no pores in the cellulase molecule both before and after immobilization. The configuration and volume of interior cavities did not change when cellulase had bound to ion-exchange materials, while adsorption on chitosan derivatives reduced their volume, and after sorption on chitosan sulphate, one of the internal cavities disappeared.
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References
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