Molecular simulation of model sulfated polysaccharides of low molecular weight from Ganoderma lucidum and their interaction with human serum albumin

The extracellular polysaccharides from Ganoderma lucidum possess low molecular weight and are mainly composed of (1 → 3)/(1 → 6) linked-α-glucan and (1 → 3)/(1 → 6) linked-α-galactose. In the present study, conformations of the polysaccharides were simulated and investigated using Discovery studio 2.5. Their sulfated derivatives were also taken into account. The simulation was performed using CHARMM force field. The results show that the polysaccharides exist as random coil conformations, while the sulfated derivatives adopt more extensive and stiffer conformations in most cases. In addition, the molecular docking between polysaccharide and human serum albumin (HSA) was also investigated using ZDOCK module in Discovery studio 2.5. It is shown that the unmodified polysaccharide possesses higher affinity with HSA than the sulfated derivatives do due to its higher ZDOCK score.