Table 2.

The top ten scoring bioactive ligands with binding energy (BE), dock score (DS), van der Waals (VDW) and H-bond (HB) energy.

Compounds	5R82 (SARS-Cov-2 Main protease)				Compounds	6VYB (SARS-Cov-2 spike Protein)				Compounds	1R42 (Human ACE2 receptor)
	BE	DS	VDW	HB		BE	DS	VDW	HB		BE	DS	VDW	HB
Cucurbitacin E	−91.00	−113.40	−71.54	−19.48	Orientin	−72.30	−110.05	−59.02	−13.24	2-monolinolenin	−78.30	−116.12	−56.82	−21.48
Orientin	−90.20	−134.14	−63.66	−26.58	Berberine	−69.70	−82.48	−64.85	−4.90	Berberine	−71.50	−95.33	−58.76	−12.73
Bis-andrographolide	−90.00	−100.30	−88.61	−1.39	Vitexin	−67.70	−98.34	−57.79	−9.93	Orientin	−70.60	−101.17	−58.84	−11.76
Cucurbitacin B	−88.80	−110.75	−73.57	−15.28	Magnoflorine	−65.50	−90.88	−57.45	−8.02	Vitexin	−68.10	−85.24	−57.61	−10.50
Isocucurbitacin B	−87.10	−108.56	−72.49	−14.56	Palmatine	−65.20	−83.71	−61.76	−3.48	Andrographolide	−68.00	−93.29	−52.22	−15.77
Vitexin	−85.70	−98.03	−72.98	−12.72	Bryonolic acid	−63.90	−80.57	−60.38	−3.50	Isocucurbitacin B	−67.40	−95.87	−41.24	−26.19
Berberine	−83.20	−103.89	−74.85	−8.35	Piperine	−63.50	−89.19	−55.10	−8.42	Cucurbitacin E	−66.00	−99.46	−43.40	−22.63
Bryonolic acid	−81.00	−91.63	−74.26	−6.71	Stigmasterol	−63.30	−74.57	−63.32	0.00	Bryonolic acid	−65.60	−80.99	−54.03	−11.60
Piperine	−78.10	−90.95	−73.98	−4.16	Andrographolide	−61.30	−75.71	−57.77	−3.50	Magnoflorine	−64.40	−95.46	−48.91	−15.52
Magnoflorine	−77.00	−92.41	−64.03	−12.98	β-sitosterol	−58.20	−69.35	−58.25	0.00	Cucurbitacin B	−64.20	−85.81	−49.02	−15.23