Computational evaluation of potent 2-(1H-imidazol-2-yl) pyridine derivatives as potential V600E-BRAF inhibitors

Egyptian Journal of Medical Human Genetics

Table 4 Correlation analysis between the experimental % GI and their molecular docking studies on A375 melanoma cell line

	A375 (experimental % GI)	MolDock score^a	Rerank score^b	E-interaction^c	E-H-bond^d	LE¹	LE³
A375 (experimental % GI)	1
MolDock score^a	−0.3429	1
Rerank score^b	−0.4620	0.3371	1
E-interaction^c	−0.4559	0.7404	0.2903	1
E-H-bond^d	0.1558	0.1065	−0.0346	0.0081	1
LE¹	0.4318	−0.0186	−0.0167	−0.2235	0.0725	1
LE³	−0.3814	0.1171	0.9499	0.0769	−0.0454	0.1278	1

^aMoldock score was obtained fromithe PLP scoring functions with ainew H-bond term and extra charge schemes [17]
^bRerank score is a linear combination of E-inter (Electrostatic, iVan der Waals, H-bonding, steric) between the ligand and the protein target, and E-intra. (Electrostatic, Van der Waals, H-bonding, sp2–sp2, torsion) of the ligand weighted by pre-defined coefficients [17]
^cE-interaction is the total energy between the protein and the pose
^dE-Hbond is Hbond energy. LE1: Ligand efficiency-1(MolDock score/heavy atoms count); LE3: Ligand efficiency 3(Rerank score/heavy atoms count)