A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations

Table 1

Ligand numbers, PubChem CID, and binding energy of 50 alkaloids.

S/N	L/N	CID	B.E
1	L-1	182165	−8.5
2	L-2	102115610	−7.9
3	L-3	102115616	−7.8
4	L-4	102115614	−7.7
5	L-5	42608134	−7.6
6	L-6	102115592	−7.6
7	L-7	220520	−8.5
8	L-8	102115609	−7.4
9	L-9	621853	−7.4
10	L-10	102115619	−7.4
11	L-11	536061	−7.3
12	L-12	5462444	−7.3
13	L-13	10154	−7.3
14	L-14	102115621	−7.2
15	L-15	101821325	−7.1
16	L-16	102115603	−8.2
17	L-17	3034034	−7.1
18	L-18	102115620	−8.2
19	L-19	969488	−7.1
20	L-20	6434971	−7.1
21	L-21	102115604	−8.1
22	L-22	102115615	−7.1
23	L-23	21769952	−7.1
24	L-24	185716	−7.1
25	L-25	102115597	−8.0
26	L-26	250873	−7.1
27	L-27	14081836	−7.0
28	L-28	73404	−7.0
29	L-29	101288388	−7.0
30	L-30	119204	−7.9
31	L-31	102115590	−7
32	L-32	611742	−6.9
33	L-33	14488091	−6.9
34	L-34	5460437	−6.9
35	L-35	235224	−7.9
36	L-36	6442501	−6.9
37	L-37	14589893	−6.8
38	L-38	5321926	−6.8
39	L-39	100978913	−6.8
40	L-40	101285909	−7.9
41	L-41	92759	−6.7
42	L-42	21581112	−5.9
43	L-43	11008336	−5.8
44	L-44	121896	−5.7
45	L-45	442651	−5.6
46	L-46	3083764	−5.6
47	L-47	189721	−5.6
48	L-48	6430518	−5.6
49	L-49	333469	−5.5
50	L-50	11969631	−7.9

B.E, binding energy.