Spectroscopic and modeling analyses of bimolecular structure of corn silk

Abstract

Corn silk (CS) is a protein/ cellulosic agricultural waste. Due to its documented beneficial medical applications; corn silk aqueous extract was greenly prepared. FTIR spectroscopic analyses are conducted for three fractions of CS, then a model is prepared to simulate CS molecular structure. Based on FTIR analyses, a model is described as composite of dehydrated alanine unit lignin unit and two cellulose units with metal oxides namely MgO and CuO. Some important descriptors were calculated with Quantitative structure-activity relationship QSAR calculations. Then quantum mechanical calculations were conducted. Molecular modeling data indicated the CS applicability for several biomedical applications due to its active sites proved by electrostatic potential. The results confirmed the suitability of CS as promising tool for many biological applications.