Three Dimensional Structures of Carbohydrates and Glycoinformatics: An Overview

Abstract

Carbohydrates are regarded as the interesting molecules of nature because of their structural diversity and functional characteristics. The nature of existence of carbohydrates in varied forms and conformations is crucial in understanding their functional features in living systems. The dynamical behavior of carbohydrates in free or bound state with other biological molecules influences their functional role in biological systems. In N- and O-glycosylation, sequence, structure, and conformation of carbohydrates play a vital role. Hence, necessity arises for the complete understanding of the three-dimensional structures of carbohydrates. One of the theoretical ways of studying the structural and conformational aspect of carbohydrates is by molecular dynamics simulation. Not only the structure and conformation but also the interaction of carbohydrates with its conjugated forms can be investigated. The resources for carbohydrates in the form of databases available are discussed. Sialic acid-containing oligosaccharides which have an important role in molecular recognition phenomena are attributed to their sequence, structure, and conformational diversity. A three-dimensional structural database for sialic acid-containing carbohydrates (3DSDSCAR) developed based on molecular dynamics simulation results is discussed in detail. Glycoinformatics, knowledge about carbohydrates or glycans, is still a field of informatics to be explored more.