Evaluation of Some Synthetic Oligolignols as Adhesives: A Molecular Docking Study

Abstract

We have investigated alternative adhesives based on some oligomers that have structural units similar to lignins. The favorable interactions for a set of synthetic oligolignols were determined through a computational docking scheme, considering their conformational changes to adapt themselves on the surface of a three-dimensional model of cellulose I-β, to describe and elucidate the interactions that drove their adhesion ability based on the minimum interaction energy calculated for each of the oligolignols conformations. The selected oligolignols included nine dimers, five trimers and one tetramer all of these were built from two lignin precursors, coniferol and sinapol, bonded in four different linkages: β–O4′, β′–β′, β–5′ and γ–β′. Our results showed that trimers were the most favorable oligolignols to dock over the cellulose model, considering their individual docking energy. We hope that this work contributes to the field of wood adhesives design and helps in understanding the interaction between the cellulose and structural components of lignin.