PI3K Inhibitors of Novel Hydrazide Analogues Linked 2-Pyridinyl Quinazolone Scaffold as Anticancer Agents

Table 4

Docking results of the synthesized compounds 9, 12, and 16a with PI3K in comparison with the ligand SW13.

Compd. no.	Docking score (kcal/mol)	Amino acid residues (bond length Å)	Atoms of compound	Type of bond
SW13	−6.45	Asp787 (1.46)	H(OH)	H-don
		Tyr813 (2.55)	O(OH)	H-acc
		Glu826 (1.95)	H(NH2)	H-don
		Val828 (3.01)	N-3(Pyrazolo[3,4-d]pyrimidine)	H-acc
		Asp911 (3.00)	O(OH)	H-acc
9	−6.22	Lys755	Methoxyphenol	Arene-cation
		Lys779 (2.47)	O(Benzothiazone)	H-acc
		Asp897 (1.75)	H(OH)	H-don
		Asp911 (1.98)	H(CONH)	H-don
12	−6.93	Asp893 (2.10)	H(OH)	H-don
		Asn898 (3.27)	H(OH)	H-don
		Asp911 (1.30)	H(CONH)	H-don
		Gly913 (3.36)	O(OCH3)	H-acc
16a	−6.26	Lys779 (2.44)	O(Thiazolidinone)	H-acc
		Asp911 (1.51)	H(Thiazolidine)	H-don