MOLECULAR RECOGNITION OF N-OCTYL-α /β - GLUCOPYRANOSIDE WITH GLYSINE

Molecular recognition by specific targets is at the heart of the life processes. In recent years,it has been shown that the interactions between carbohydrates and proteins mediate a broad rangeof biological activities, starting from fertilization, embryogenesis, and tissue maturation, andextending to such pathological processes as tumor metastasis [1]. It is now recognized that thesingle molecule sugar-protein interactions are weak in nature and that multivalence is a keyfeature for the molecular recognition process to take place [2]. The physicochemical nature ofsugar-protein interaction has been a matter of debate for years [3]. Herein, we undertake the DFTcalculation to optimize the geometry of n-octyl-α/β-d-glucopyranosid with glysine and used theatoms in molecules (AIM) approach to characterize the nature of the intremolecular hydrogenbonds. Additionally, useful parameters such as electronic density ρ(r), at the bond critical point(BCP) and its Laplacian 2p(r) are used for estimating the strength of the hydrogen bond.

Keywords:

N-Octyl-α/β-D-Glucopyranosid , Glysine , Atoms in Molecules , DFT