Synergy between trastuzumab and pertuzumab for human epidermal growth factor 2 (Her2) from colocalization: an in silicobased mechanism

Table 1 In silico binding free energy for the association of Her2 ectodomain and the two antibodies.

	ΔG_ELE	ΔG_VDW	ΔG_GB	ΔG_NP	Total ΔG
Her2-T < -Her2 + trast	-841.6	-116.3	-197.8	-14.8	-1,144.6
Her2-P < -Her2 + pert	-490.5	-55	-480.1	-4.3	-1,095.7
Her2-P-T < -Her2 + trast + pert	-1,028.8	-102.6	-217.7	-11.5	-1,438.8
Her2-P-T < -Her2 + Abs	-1,374.4	-114.9	730.4	-17.6	-851.0
Her2-trunc-P-T < -Her2-trunc + trast + pert	-1,044.3	-149.4	469.2	-20	-725.0

Binding free energy components (kcal/mol) for the association of Her2 to pertuzumab and trastuzumab calculated using MM-GBSA method using MD snapshots extracted from independent simulations.
Her2-T, Her2-trastuzumab; trast: trastuzumab; Her2-P, Her2-pertuzumab; pert, pertuzumab; Her2-P-T, Her2-pertuzumab-trastuzumab; Abs, antibodies (here specifically it refers to both pertuzumab and trastuzumab); Her2-trunc, truncated form of Her2; ΔG_bind, binding free energy; MM/GBSA, molecular mechanics/Generalized-Born surface Area; ΔG_ELE, electrostatics energy; ΔG_VDW, van der Waals energy; GB, Generalized-Born; ΔG_NP, non-polar energy

ISSN: 1465-542X