Table 2.

2D structures, IUPAC name, binding interactions, efficiency, binding energy, binding affinity, and MM/GBVI of the best lead molecules of PI3K-α.

S. No	IUPAC Name	Interactions	Efficiency	Binding energy (kcal/mol)	Binding affinity (pKi)	MM/GBVI (kcal/mol)
1	4-{3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]piperidin-1-yl}-2-(2,2-dimethyloxan-4-yl)-2,3-dihydro-1H-isoindole-1,3-dione	Tyr836----arene	4.0	− 10.5	7.7	− 22.8
		Val850----OH	4.6
		Trp780----NC	3.0
		Ile932----NC	4.2
		Ile800----OH	3.8
		Lys802----OH	3.2
		Met772----NC	3.2
		Asp933----OH	4.6
		Val851----C	4.6
		Tyr836----C	4.4
2	1‐{1‐[(3‐methoxyphenyl)methyl]‐5‐[(pyridin‐3‐ yl)methyl]pyrazolo[4,3‐c]pyridine‐3‐ carbonyl}pyridin‐3‐o	Tyr836----arene	4.2	− 8.5	7.2	− 20.9
		Tyr836OH----arene	2.8
		Trp780----arene	3.4
		Ile932----N	3.6
		Met772----O	0.7
		Gln859----N	3.9
3	4‐[3‐(4‐hydroxy‐3‐methoxyphenyl)propyl]‐1‐phenyl‐6‐ [(pyridin‐4‐yl)methoxy]‐1,4‐diazepan‐2‐one	Trp780----arene	4.1	− 8.7	7.2	− 23.6
		Pro778----O	3.7
		Tyr836----arene	3.4
		Tyr836OH----N	3.5
		Ile832----O	3.5
		Asp933----N	4.0
		Met772----N	3.7
		Lys776----O	3.7
		Ser774----O	4.7
4	Pictilisib	Tyr836----arene	3.6	− 8.5	7.0	− 22.4
		Val851----N	4.0
		Val850----N	4.0
		Trp780----arene	3.6
		Ile800----N	3.9
		Met772----S	3.5
		Met772----N	3.3
		Met772----O	4.9
		Met772----O	4.0
		Asp933----N	3.8