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

Table 2

Top 10 docking scores of selected alkaloids compared with other approved antivirals for M^pro (6M03).

S/N	L/N	B.E
1	L-1	−8.5
2	L-7	−8.5
3	L-16	−8.2
4	L-18	−8.2
5	L-21	−8.1
6	L-25	−8.0
7	L-30	−7.9
8	L-35	−7.9
9	L-40	−7.9
10	L-50	−7.9
11	Remdesivir	−7.8
12	Ritonavir	−7.2
13	Lopinavir	−7.3
14	Oseltamivir	−6.1
15	Ribavirin	6.0
16	Remdesivir	−7.8