In Silico Identification of New Anti-SARS-CoV-2 Main Protease (M^pro) Molecules with Pharmacokinetic Properties from Natural Sources Using Molecular Dynamics (MD) Simulations and Hierarchical Virtual Screening

Table 2

Input molecules with their detected features visualized.

	Molecule	Atoms	Features	Spatial features	Aromatic	Hydrophobic	Donors	Acceptors	Negatives	Positives
1	Cinanserin.mol2	47	9	8	2	3	2	2	0	0
2	Dipyridamole.mol2	72	20	14	2	4	6	6	0	2
3	Candesartancilexetil.mol2	78	21	20	5	3	3	9	0	1
4	Hydroxychloroquine.mol2	43	9	8	2	3	2	2	0	0
5	Baicalein.mol2	30	11	8	3	0	3	5	0	0
6	Baicalin.mol2	49	20	15	3	0	5	11	1	0
7	Nelfinavir.mol2	71	20	18	3	8	3	6	0	0
8	Chloroquine.mol2	42	8	8	2	4	0	2	0	0