Research Article

Novel Natural Structure Corrector of ApoE4 for Checking Alzheimer’s Disease: Benefits from High Throughput Screening and Molecular Dynamics Simulations

Table 3

Molecular interactions present in pre- and post-MD simulated IAH-bound ApoE4 complexes.

ApoE4-IAH complexResidues participating in hydrogen bondingResidues governing hydrophobic contactsHydrogen bond length

Pre-MDArg-61
Asp-65
Glu-109
Met-643.28, 2.73
2.71
2.49
Post-MDMet-64
Gly-105
Glu-109
Arg-61, Asp-65, Met-68, Arg-1122.98
3.14
3.08