Table 1.

The molecular docking, MD simulation result and in vitro data.

Protein	Ligand	Docking results:	Experimental data:	MD simulation results (MM-PBSA):
		Binding energy (kcal/mol)	Binding affinity (M) [44]	ΔGbinding (kcal/mol)
wt	heparin	-6.7	1.1 × 10 -7	-21.55
dlt	heparin	-6.5	4.1 × 10 -7	-17.39