Quinoline and Quinazoline Alkaloids against COVID-19: An In Silico Multitarget Approach

Table 4

Molecular docking results of promising compounds against the three targets.

Compound name	Min. binding energy on main protease (6LU7; kcal/mol)	Min. binding energy on human ACE2 (IR42; kcal/mol)	Min. binding energy on spike glycoprotein (6LZG; kcal/mol)
1-Methyl-2-[6′-(3″,4″-methylenedioxyphenyl)hexyl]-4-quinolone	−8.11	−6.25	−7.40
4-Methoxy-2-phenylquinoline	−6.50	−6.73	7.26
Cuspareine	−6.59	−6.62	−5.86
Galipeine	−6.73	−6.34	−7.12
Asimicilone	−7.25	−6.72	−7.2
Acronydine	−7.20	−6.31	−6.26
Veprisine	−7.25	−6.30	−6.81
Isofebrifugine	−7.10	−8.35	−7.16
2-Methoxyrutaecarpine	−7.35	−7.31	−8.70
2-Methoxy-13-methylrutaecarpine	−7.11	−7.37	−7.58
Tryptanthrin	−6.95	−6.35	−6.68
Neosartoryadin A	−8.34	−9.08	−8.6
Neosartoryadin B	−7.49	−8.09	−8.1
Oxoglyantrypine	−8.76	−8.26	−7.5
Norquinadoline A	−8.75	−10.63	−8.98
Deoxynortryptoquivaline	−9.64	−10.24	−9.53
Trytoquivaline, quinadoline A	−8.61	−11.01	−8.95
3-Hydroglyantrypine	−9.19	−8.13	−7.6
Cladoquinazoline	−7.77	−8.24	−7.4
Epi-cladoquinazoline	−8.08	−8.84	−7.2
Glyantrypine	−8.60	−8.02	−7.7
Deoxytrytoquivaline	−9.34	−10.05	−9.22
Prelapatine B	−7.91	−8.38	−8.5