A combined approach of experiments and computational docking simulation to the Coprinus cinereus peroxidase-catalyzed oxidative polymerization of alkyl phenols

作者：Park Jong Chul; Joo Jeong Chan; An Eun Sul; Song Bong Keun; Kim Yong Hwan^*; Yoo Young Je

来源：Bioresource Technology, 2011, 102(7): 4901-4904.

DOI：10.1016/j.biortech.2010.12.021

• Alkyl phenols
• Coprinus cinereus peroxidase (CIP)
• Oxidative polymerization
• Substrate specificity
• Computational docking simulation

The characteristics of the oxidative polymerization of alkyl phenol derivatives catalyzed by Coprinus cinereus peroxidase (CIP) were studied qualitatively and quantitatively using a combined approach of experiments and computational docking simulations. As determined by docking study of CIP and alkyl phenols, the binding interaction was found to be important for the determination of substrate specificity. The distant binding and indirect orientation of o-isopropyl phenol and o-tertiary butyl phenol to the catalytic residue (56His) could explain the inability of CIP to polymerize these substrates. Three hydrophobic residues (156Pro, 192Leu, and 230Phe) at the entrance of the binding pocket were also found to be crucial in binding and orientation of alkyl phenols. A two-parameter QSAR equation with the binding distance and the molecular volume of the substrates was proposed and the polymerization yield was accurately predicted by two-parameter QSAR equation.

• 出版日期2011-4