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. 2022 Sep 22;27(19):6222. doi: 10.3390/molecules27196222

Table 4.

MD trajectory values of isoeugenol and acarbose complexed with α-glucosidase.

MD Trajectory Values Apo-Protein Protein-Acarbose Complex Protein-Isoeugenol Complex
RMSD 0.30–0.40 nm 0.25–0.32 nm 0.20–0.25 nm
Rg 3.10–3.14 nm 2.39–2.45 nm 2.39–2.45 nm
SASA 350–370 nm2 240–250 nm2 240–250 nm2
Ligand H-bonds - 9 7