Table 2.

The averaged binding free energies, ∆G_bind (kJ/mol), with the standard error of the mean for 10 hcGAS-inhibitor systems obtained from MM/PBSA calculations, along with other components. Here, ∆G_pb = ∆E_ele + ∆G_pb/solv and ∆G_np = ∆E_vdW + ∆G_np/solv.

Inhibitor	∆EvdW	∆Eele	∆Gpb/solv	∆Gnp/solv	∆Gpb	∆Gnp	∆Gbind	IC50 (μM)	Kd (μM)
JUM	−150.2 ± 2.2	−40.5 ± 9.6	134.6 ± 9.8	−17.3 ± 0.2	94.1 ± 9.7	−167.5 ± 1.2	−73.4 ± 5.3	0.0275 [12]	−
JUJ	−159.0 ± 3.0	−56.6 ± 8.5	130.2 ± 8.5	−18.4 ± 0.2	73.7 ± 8.5	−177.4 ± 1.6	−103.8 ± 5.5	0.0102 [12]	−
KHM	−155.7 ± 3.5	−144.0 ± 10.3	164.1 ± 8.9	−16.5 ± 0.3	20.1 ± 9.6	−172.2 ± 1.9	−152.2 ± 5.5	2.0/4.9 [11]	0.2 [11]
8ZM	−124.1 ± 2.2	−26.7 ± 4.5	68.6 ± 5.2	−12.0 ± 0.1	41.9 ± 4.8	−136.1 ± 1.1	−94.3 ± 3.4	78 [11]	171 [11]
KKP	−145.6 ± 2.7	−52.9 ± 6.2	92.6 ± 6.4	−14.8 ± 0.2	39.7 ± 6.3	−160.3 ± 1.5	−120.6 ± 5.6	69/125 [11]	78 [11]
KKM	−147.6 ± 4.1	−87.6 ± 10.1	129.6 ± 7.0	−15.5 ± 0.3	42.0 ± 8.5	−163.1 ± 2.2	−121.2 ± 6.5	8.1/17.5 [11]	2.7 [11]
ER9	−134.0 ± 3.2	−81.8 ± 5.7	176.1 ± 7.4	−13.8 ± 0.2	94.3 ± 6.6	−147.9 ± 1.7	−53.8 ± 4.9	13.1 [13]	−
9BY	−132.6 ± 2.8	−117.4 ± 5.5	148.8 ± 6.0	−12.7 ± 0.2	31.4 ± 5.8	−145.3 ± 1.5	−114.1 ± 4.3	−	236 ± 19 [10]
9BS	−92.9 ± 2.7	−35.1 ± 4.1	73.3 ± 5.0	−10.5 ± 0.2	38.2 ± 4.6	−103.4 ± 1.5	−65.3 ± 3.6	−	64 ± 3 [10]
9BV	−110.1 ± 1.9	−14.3 ± 4.5	94.9 ± 4.4	−9.9 ± 0.2	80.6 ± 4.5	−120.0 ± 1.0	−39.2 ± 3.6	−	80 ± 4 [10]