Table 2.

The binding free energy (ΔG_bind) MM-GBSA of 10 top-scoring compounds of Artemisia annua against SARS-CoV-2 main protease.

Compound	ΔG Bind	ΔG Bind	ΔG Bind	ΔG Bind	ΔG Bind	ΔG Bind	ΔG Bind	ΔG Bind
		Coulomb	Covalent	Hbond	Lipo	Packing	Solv GB	vdW
Rhamnocitrin	−49.53	−14.04	4.05	−1.48	−7.8	−4.39	12.69	−38.57
Isokaempferide	−45.34	−11.95	4.72	−1.35	−6.27	−4.66	14.89	−40.72
Kaempferol	−42.09	−12.94	3.53	−1.36	−5.68	−4.83	16.46	−37.28
Quercimeritrin	−47.93	−35.28	5.34	−4.07	−9.88	−3.31	35.39	−36.12
Apigenin	−39.67	−9.98	4.48	−1.35	−5.09	−4.88	13.62	−36.47
Penduletin	−46.7	−24.39	3.1	−1.73	−11.02	−3.18	25.17	−34.66
Isoquercitrin	−44.77	−9.6	2.05	−2.87	−10.85	−2.67	28.01	−48.84
Astragalin	−50.61	−11.26	2.98	−2.26	−11.52	−2.54	23.26	−49.26
Luteolin-7-glucoside	−44.92	−36.17	5.52	−2.87	−9.78	−2.85	37.88	−36.64
Isorhamnetin	−44.74	−13.02	3.87	−1.38	−6.31	−4.74	17.57	−40.73