Kinase Inhibitors of Novel Pyridopyrimidinone Candidates: Synthesis and In Vitro Anticancer Properties

Table 2

Molecular simulation results for ACV/PNV interactions with HAS.

Ligand	Receptor	Amino acid residues	Interaction type	Distance (Å)	Total binding energy (kcal·mol^−1)	RMSD
Compd. 6	EGFR	LEU 694	pi-H	3.47	−6.156	1.878
	(4HJO)	MET 769	H-acceptor	3.86
	CDK6	VAL 101	H-acceptor	3.52	−6.942	1.251
		LYS 147	H-acceptor	3.09
	(5L2I)	VAL 27	pi-H	4.35