Journal of Tropical Medicine / 2022 / Article / Tab 3 / 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 3 Aligned molecules with their common pharmacophore features sorted by score. The best pharmacophore model is based on the highest number of aligned molecules: 5 with a score of 15.875.
Score Features Spatial features Aromatic Hydrophobic Donors Acceptors Negatives Positive Molecules Number of aligned molecules: 5 15.875 3 3 1 0 1 1 0 0 Nelfinavir.mol2 Number of aligned molecules: 4 15.875 3 3 1 0 1 1 0 0 Dipyridamole.mol2 15.875 3 3 1 0 0 2 0 0 Dipyridamole.mol2 15.875 3 3 1 0 2 0 0 0 Candesartancilexetil.mol2 15.156 4 3 1 0 1 2 0 0 Baicalin.mol2 14.697 3 3 1 0 0 2 0 0 Nelfinavir.mol2 Number of aligned molecules: 3 25.720 5 5 2 0 2 1 0 0 Candesartancilexetil.mol2 25.720 5 5 2 0 2 1 0 0 Candesartancilexetil.mol2 25.720 5 5 2 0 1 2 0 0 Dipyridamole.mol2 22.505 5 4 2 0 1 2 0 0 Dipyridamole.mol2 22.045 4 4 2 0 1 1 0 0 Candesartancilexetil.mol2 22.045 4 4 2 0 0 2 0 0 Chloroquine.mol2 22.045 4 4 2 0 0 2 0 0 Candesartancilexetil.mol2 22.045 4 4 2 0 0 2 0 0 Candesartancilexetil.mol2 18.371 3 3 2 0 1 0 0 0 Hydroxychloroquine.mol2 18.371 3 3 2 0 1 0 0 0 Candesartancilexetil.mol2
