Skip to main content
. 2020 Aug 20:1–16. doi: 10.1080/07391102.2020.1808072

Table 3.

Molecular docking analysis of noscapine and noscapine based antiviral conjugates with Mpro of SARS-CoV-2.

S. No. Compound Name Structure of Conjugates HEX (fft shape + dars + 3) Estimated ΔG (kcal/mol) Swiss Dock Full Fitness (kcal/mol) Mol. Wt. (Daltons)
1. Noscapine graphic file with name TBSD_A_1808072_ILG0007_B.gif −292.42 kJ/mol −8.42 kcal/mol −1060.28 kcal/mol 413.42
2. Nos-Hydroxy
Chloroquine
(Nos-Hcq)		 graphic file with name TBSD_A_1808072_ILG0008_C.gif −410.09 kJ/mol −10.01 kcal/mol −1025.72 kcal/mol 712.83
3.. Nos- Chloroquine
(Nos-Cq)		 graphic file with name TBSD_A_1808072_ILG0009_C.gif −398.46 kJ/mol −9.58 kcal/mol −1033.10 kcal/mol 696.93
4. Nos-Favlplravir (T-705) (Nos-Fav) graphic file with name TBSD_A_1808072_ILG0010_C.gif −293.70 kJ/mol −9.17 kcal/mol −1035.09 kcal/mol 596.51
5. Nos-Umifenovir (Nos-Ufr) graphic file with name TBSD_A_1808072_ILG0011_C.gif −379.74 kJ/mol −8.33 kcal/mol −1011.51 kcal/mol 809.92
6. Nos-Galidesivir (BCX-4430)
(Nos-Gdr)		 graphic file with name TBSD_A_1808072_ILG0012_C.gif −378.08 kJ/mol −9.05 kcal/mol −1034.89 kcal/mol 703.69