Binding free energy (ΔG_bind) and energetic components (kcal mol⁻¹) of CAM-N and CAM-A inhibitors in complex with HBV capsid protein using MM/PBSA method.

Structural series	CAM-N			CAM-A
	GLP-26	JNJ-6379	NVR 3-778	NVR 010-001E2	GLS-4
	Pyrroles	Pyrroles	SBA	HAP	HAP
ΔEele	−18.26 ± 0.08	−18.92 ± 0.36	−16.87 ± 0.16	−8.49 ± 0.43	−10.08 ± 1.03
ΔEvdW	−57.78 ± 0.77	−55.68 ± 0.31	−52.91 ± 0.14	−59.84 ± 1.50	−61.39 ± 0.03
ΔE MM	−76.05 ± 0.68	−74.60 ± 0.05	−69.78 ± 0.30	−68.33 ± 1.07	−71.47 ± 1.07
ΔGele,sol	26.56 ± 0.51	28.77 ± 0.19	26.31 ± 0.40	19.00 ± 0.01	20.64 ± 0.53
ΔGnonpolar,sol	−6.37 ± 0.03	−6.46 ± 0.02	−6.51 ± 0.01	−6.92 ± 0.05	−7.02 ± 0.05
ΔG sol	20.18 ± 0.54	22.31 ± 0.17	19.80 ± 0.38	12.08 ± 0.05	13.62 ± 0.48
ΔGele,sol + ΔEele	8.29 ± 0.59	9.85 ± 0.41	9.44 ± 0.24	10.51 ± 0.44	10.56 ± 0.50
ΔGnonpolar,sol + ΔEvdW	−64.16 ± 0.74	−62.14 ± 0.31	−59.42 ± 0.16	−66.76 ± 1.55	−68.41 ± 0.08
ΔG total	−55.86 ± 0.15	−52.29 ± 0.13	−49.98 ± 0.08	−56.25 ± 1.11	−57.85 ± 0.59
−TΔS	18.31 ± 0.14	18.54 ± 0.18	20.53 ± 0.21	21.72 ± 0.03	19.87 ± 0.30
ΔG bind	−37.55 ± 0.01	−33.75 ± 0.04	−29.45 ± 0.09	−34.53 ± 0.76	−37.98 ± 0.21
pEC 50	8.52 (ref. 17)	7.22 (ref. 15)	6.40 (ref. 11)	7.95 (ref. 21)	7.82 (ref. 21)