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. 2023 Sep 6;13:14680. doi: 10.1038/s41598-023-40265-8

Table 6.

Molecular docking glid G-scoring, RMSD, interaction results of the investigated compounds towards FGFR1 receptor (PDB ID: 5UR1).

Compounds Glid G-score RMSD Interaction Type Distance
Re-docked inhibitor  − 6.290 0.792 NH→ALA564 H-Bond 2.34
ASP641→(C–O) H-Bond 2.17
ALA564→(C = N) H-Bond 2.34
LYS514—Ar. ring π-cation 5.51
ASP641→Cl halogen bond 2.92
Doxorubicin  − 5.760 0.565 OH→ASN628 H-Bond 1.97
ASN568→(C=O) H-Bond 2.58
ASP641→(C=O) H-Bond 2.63
ASP641→(C–O) H-Bond 2.60
LYS514—Ar. ring π-cation 5.19
2e No interaction
2f  − 3.015 0.814 ARG576→(N=O) H-Bond 1.85
ARG576—(N=O) Salt bridge 4.83
LYS566—(N=O) Salt bridge 4.79
LYS482—Ar. ring π-cation 6.31
4d  − 2.002 0.789 LYS482—(N=O) Salt bridge 2.9
LYS482—Ar. ring π-cation 6.29
4c No interaction
2d No interaction
4b No interaction
2a  − 5.440 1.900 OH→ASP641 H-Bond 1.63
LYS514→OH H-Bond 2.39
2b  − 3.744 1.764 ASP641→OH H-Bond 2.06
4a  − 1.978 1.925 NH→ASP641 H-Bond 2.1
2c No interaction

Glide G-score: Kcal/mol, RMSD and distance: Å.