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. 2022 Nov 12;151:106288. doi: 10.1016/j.compbiomed.2022.106288

Table 4.

Binding pose research of 1.

compound 1	Induced fit docking			Binding pose Metadynamics
compound 1	XP Gscore	IFD score	Residue contact	PoseScore	PersScore	CompScore	CV_last RMSD
Cluster 1	−13.82	−696.62	THR²⁶, HIS⁴¹, ASN¹⁴², CYS¹⁴⁵, HIS¹⁶³, GLN¹⁸⁹	2.178	0.152	1.418	2.246
Cluster 2	−13.17	−696.42	THR²⁶, SER⁴⁶, HIS¹⁶³, HIS¹⁶⁴, GLU¹⁶⁶	2.021	0.121	1416	2.047
Cluster 3	−10.94	−693.06	THR²⁵, THR²⁶, GLY¹⁴³	2.130	0.112	1.570	2.267
Cluster 4	−10.54	−692.91	THR²⁶, HIS⁴¹, PHE¹⁴⁰, GLU¹⁶⁶	2.127	0.393	0.162	2.175
Cluster 5	−13.97	−696. 09	HIS⁴¹, TYR⁵⁴, HIS¹⁶⁴, GLU¹⁶⁶, LEU¹⁶⁷, ARG¹⁸⁸	2.603	0.285	1.178	2.775