Table 2.
Binding free energy values of RdRp-SARS-CoV-2 with natural metabolites and synthetic analogues on the basis of MD simulation
| Target | Ligand | Energy components (Kcal/mol) |
|||
|---|---|---|---|---|---|
| Electrostatic | Potential | Kinetic | Total energy | ||
| RdRp-SARS-CoV-2 | Aloe | –1 980 545.80 | –1 802 959.50 | 102 185.16 | –1 700 774.3 |
| Nimbiol | –1 951 887.50 | –1 778 055.45 | 101 141.23 | –1 676 914.22 | |
| Nimbocinol | –1 981 441.04 | –1 804 788.62 | 102 605.82 | –1 702 182.80 | |
| Sage | –1 954 628.76 | –1 780 082.43 | 101 354.45 | –1 678 727.98 | |
| Azadirachtin | –1 944 937.73 | –1 770 931.91 | 100 689.44 | –1 670 242.47 | |
| Cirsilineol | –1 875 672.94 | –1 707 548.84 | 97 332.16 | –1 610 216.68 | |
| Columbin | –1 947 025.60 | –1 773 557.88 | 101 032.44 | –1 672 525.44 | |
| Remdesivir | –1 632 577.75 | –1 759 498.32 | 100 252.22 | –1 559 246.09 | |
| Favipiravir | –1 765 526.65 | –1 697 812.34 | 96 746.76 | –1 401 065.58 | |