Research Article

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

Table 1

Basic information on the anti-SARS-CoV-2 Mpro compounds retrieved from the PubChem library database.

MoleculeNamePubChem CIDMolecular formula (MF)Molecular weight (MW)

1Baicalein5281605C15H10O5270.24
2Baicalin64982C21H18O11446.4
3Candesartan cilexetil2540C33H34N6O6610.7
4Chloroquine2719C18H26ClN3319.9
5Cinanserin5475158C20H24N2OS340.5
6Dipyridamole3108C24H40N8O4504.6
7Hydroxychloroquine3652C18H26ClN3O335.9
8Nelfinavir64143C32H45N3O4S567.8