. 2023 Feb 16;14(3):260–269. doi: 10.1021/acsmedchemlett.2c00475

Table 2. Docking Scores, Glide Energies, and Free Energy Calculations of Synthesized Conjugates against PI3K.

entry	compd	Xp G score (kcal/mol), 3L54	glide energy (kcal/mol)	MM-GBSA ΔG_bind (kcal/mol)	interactions of Pi3K gamma at the ligand binding site, 3L54
1	14a	–6.59	–46.288	–53.57	H-Bond: LYS 890, ASP 950
1	14a	–6.59	–46.288	–53.57	π–π: TYR 867, HIS 967
2	14b	–5.065	–45.715	–47.66	H-Bond: ASP 950
					π–π: TYR 867
					π–Cation: LYS 890
3	14c	–5.04	–33.231	–37.02	H-Bond: ASP 950
3	14c	–5.04	–33.231	–37.02	π–π: HIS 967
4	14d	–5.918	–41.972	–42.92	π–π: TYR 867
					Halogen Bond: SER 806
					π–Cation: LYS 890
5	14e	–3.732	–40.986	–52	π–π: TRP 812
6	14f	–3.714	–42.793	–49.11	H-Bond: ASP 950, VAL 882
6	14f	–3.714	–42.793	–49.11	π–Cation: LYS 890
7	14g	–5.039	–33.229	–43.89	H-Bond: VAL 882, ASP 950
7	14g	–5.039	–33.229	–43.89	π–π: HIS 967
8	14h	–6.037	–36.938	–42.37	H-Bond: VAL 882
					π–π: TYR 867
					π–Cation: LYS 890
9	14i	–4.103	–43.35	–49.64	H-Bond: VAL 882, LYS 890
10	14j	–5.347	–43.162	–35.65	π–π: TYR 867
10	14j	–5.347	–43.162	–35.65	π–Cation: LYS 890
11	14k	–5.376	–32.939	–47.04	H-Bond: LYS 890, ASP 950
11	14k	–5.376	–32.939	–47.04	π–π: TYR 867, HIS 967
12	14l	–3.714	–42.793	–40.48	H-Bond: ASP 950
					π–π: TYR 867
					Halogen Bond: THR 887, LYS 890
					π–Cation: LYS 890
13	14m	–3.651	–40.466	–51.61	H-Bond: VAL 882
13	14m	–3.651	–40.466	–51.61	π–π: LYS 890
14	14n	–6.052	–45.653	–49.04	H-Bond: VAL 882
14	14n	–6.052	–45.653	–49.04	π–π: LYS 890
15	14o	–5.487	–41.338	–43.21	H-Bond: VAL 882, LYS 890
16	14p	–5.673	–46.366	–42.7	H-Bond: VAL 882
16	14p	–5.673	–46.366	–42.7	π–π: TYR 867
17	14q	–5.971	–44.729	–48.41	H-Bond: LYS 890, ASP 950
17	14q	–5.971	–44.729	–48.41	π–π: TYR 867, HIS 967