Identification of Potent Chloride Intracellular Channel Protein 1 Inhibitors from Traditional Chinese Medicine through Structure-Based Virtual Screening and Molecular Dynamics Analysis

Table 1

30 TCM compounds ranked by their binding free energies.

Comp.	Zinc code	(Kcal/mol)
1	ZINC85569445	−12.55
	ZINC95909928	−47.36
3	ZINC95909488	−7.37
4	ZINC70455535	−20.23
5	ZINC15211150	−1.19
6	ZINC44406126	−9.90
7	ZINC85549771	−21.88
8	ZINC85492224	−26.92
9	ZINC13490979	−9.19
10	ZINC95909715	−11.58
11	ZINC85532205	−19.46
12	ZINC85569698	−6.76
13	ZINC95919401	−44.90
	ZINC85549124	−49.46
15	ZINC14652472	−7.87
	ZINC95909751	−84.53
17	ZINC70455083	−4.85
18	ZINC33833039	−35.68
19	ZINC95919003	−6.71
	ZINC44351718	−64.41
21	ZINC04071656	−10.35
	ZINC95910575	−73.10
23	ZINC70451186	−4.73
	ZINC49832948	−45.14
25	ZINC95910338	−13.71
26	ZINC95909921	−17.27
27	ZINC85543198	−23.60
28	ZINC33832995	−14.33
29	ZINC05765515	−7.06
30	ZINC42965023	−19.25

: final estimated binding free energy based on MM-GBSA calculations. indicated the top 6 compounds ranked by binding free energy.