Structure-Based Virtual Screening, Docking, ADMET, Molecular Dynamics, and MM-PBSA Calculations for the Discovery of Potential Natural SARS-CoV-2 Helicase Inhibitors from the Traditional Chinese Medicine

Table 2

Molecular descriptors of the examined 40 compounds and VXG.

Comp.		M. Wt	HBA	HBD	Rotatable bonds	Rings	Aromatic rings	MFPSA	Minimum distance
VXG	0.71	233.26	3	1	2	2	1	0.237
405	0.62	219.24	3	2	3	2	1	0.307	0.357
84	2.12	205.25	3	1	3	2	1	0.187	0.446
816	2.1	221.3	3	2	2	2	1	0.181	0.454
433	1.69	178.19	3	1	3	1	1	0.239	0.529
100	1.09	149.19	2	1	2	1	1	0.252	0.531
342	2.76	204.22	3	1	2	2	1	0.224	0.541
533	1.97	274.27	5	1	4	2	1	0.229	0.552
818	1.53	195.26	3	2	3	1	1	0.187	0.553
364	1.44	152.15	3	1	2	1	1	0.285	0.555
246	1.91	178.19	3	1	3	1	1	0.24	0.559
59	0.8	151.21	2	2	2	1	1	0.264	0.56
64	0.8	151.21	2	2	2	1	1	0.264	0.56
539	1.57	286.32	4	2	3	3	1	0.239	0.564
150	1.54	178.19	3	2	2	1	1	0.3	0.568
85	2.03	191.23	2	0	1	2	1	0.143	0.575
398	1.81	164.2	2	1	3	1	1	0.202	0.596
195	1.45	148.16	2	0	2	1	1	0.21	0.597
57	1.23	165.23	2	2	3	1	1	0.165	0.614
65	1.23	165.23	2	2	3	1	1	0.165	0.614
817	2.34	205.3	2	1	2	2	1	0.102	0.648
5168	2.17	276.37	3	3	4	2	1	0.198	0.672
5153	2.59	249.35	3	3	3	2	1	0.181	0.678
5159	1.56	195.26	3	3	4	1	1	0.231	0.691
118	2.22	203.28	2	0	0	2	1	0.122	0.695
374	2.4	317.36	4	2	2	3	1	0.244	0.706
245	1.93	162.19	2	0	3	1	1	0.143	0.713
48	1.77	179.26	2	1	3	1	1	0.105	0.715
58	1.77	179.26	2	1	3	1	1	0.105	0.715
114	2.2	194.23	3	0	4	1	1	0.157	0.731
610	3.51	230.26	3	1	2	2	1	0.192	0.738
388	2.01	333.36	5	2	3	3	1	0.264	0.743
5169	3.05	260.37	2	2	3	2	1	0.136	0.76
260	1.93	164.2	2	0	4	1	1	0.141	0.765
91	2.99	188.22	2	0	1	2	1	0.131	0.769
102	2.99	188.22	2	0	1	2	1	0.131	0.769
280	1.98	177.24	2	0	1	2	1	0.062	0.775
5155	3.04	263.38	3	3	3	2	1	0.171	0.782
637	1.37	336.77	5	3	3	3	1	0.282	0.784
208	2.16	191.27	2	0	1	2	1	0.057	0.795
80	0.9	292.28	6	3	1	3	1	0.337	0.81