Asymmetric glycan recognition among α-β monomers of Spatholobus parviflorus lectin: an insilico insight

Abstract

Protein-carbohydrate recognition, an important form of inter-cell communication, plays promising role in biological events. Extensive studies were already done in areas of protein-carbohydrate recognition using legume lectins for drug targeting. In this study, an attempt was made to reveal the interaction homogeneity of carbohydrates and their comparative analysis of binding modes towards α and β monomers of Spatholobus parviflorus lectin (SPL). The sugars, based on their structural diversity in information coding were selected for virtual screening. Based on the glidescores, 20 sugars were screened and extra precision docking exercises were carried out to explore the variabilities in their binding affinities exhibited by SPL monomers. Among the sugars, raffinose exhibited highest affinity towards the α and β monomers. These alterations exhibited by α and β monomers may be due to its asymmetry in the pairing of subunits. This prediction, deciphered the in silico binding report of sugars with SPL, along with their inconsistency in binding with monomeric units.