Docking-based strategy to design novel flavone-based arylamides as potent V600E-BRAF inhibitors with prediction of their drug-likeness and ADMET properties

Bulletin of the National Research Centre

Table 1 The Docking results of compound 28, designed compounds with vemurafenib as reference

SN	MolDock score^a	Rerank score^b	E-inter^c	E–H bond^d
28	− 160.581	− 135.878	− 185.831	− 4.387
N1	− 164.145	− 126.882	− 173.404	− 5.098
N2	− 148.244	− 98.702	− 157.235	− 4.021
N3	− 166.413	− 141.170	− 185.847	− 4.834
Vem	− 158.139	− 118.607	− 167.952	− 4.741

^aMoldock score was obtained from the PLP scoring functions with a new H-bond term and extra charge schemes (Molegro 2011)
^bRerank score is a linear combination of E-inter (electrostatic, van 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 (Molegro 2011)
^cE-inter is the total interaction energy between the protein and the pose
^dE–H bond is H bond energy