In silico multiscale drug design to discover key structural features of potential JAK2 inhibitors - Supporting information

MD simulations

Table S1. Structure and biological activities of 2-aminopyrimidine derivatives.

Table S2. The statistical results of CoMFA and CoMSIA models.

Table S3. The statistical results of HQSAR models.

Table S4. Experimental and predicted biological activities of 2-aminopyrimidine derivatives derived from various QSAR models.

Table S5. The physiochemical properties of new proposed 2-aminopyrimidines

Figure S1. Experimental log(1/IC50) and predicted log(1/IC50) for best QSAR model for SET-2-CoMSIA (a), SET-2-HQSAR (b), Ba/F3 JAK2V617F-CoMSIA (c) and Ba/F3 JAK2V617F -HQSAR (d).

Figure S2. The different binding modes of compounds 8(cyan) and 9(pink) derived from molecular docking calculations

Figure S3. RMSD values of the complexes during 20 ns MD simulations of compounds 2, 4, 12, 13, 14 and 32, respectively.

Figure S4. The binding mode of designed compounds D01(a) and D02(b) derived from molecular docking calculations.