Table 1.

Score values of the sixteen computationally predicted pharmacological anti-COVID-19-related activities (against SARS-CoV-2 nsps/sps and human sp ACE2) of the target 1,3,4-oxadiazoles (CoViTris2020 and ChloViD2020) and the three reference drugs (remdesivir, ivermectin, and favipiravir), respectively, using COVID-19 Docking Server methodology (the table demonstrates the top docking binding model score value, i.e., the least predicted binding energy value, in kcal/mol for each compound with each target protein)

Classification	SARS-CoV-2/Human target protein	Top pose score value for docking of nCoV protein targets Inhibitory binding energies/affinities (kcal/mol)
		CoViTris2020	ChloViD2020	Remdesivir	Ivermectin (B1a form)	Favipiravir
Nsps	Mpro	− 9.50	− 8.20	− 7.70	− 6.50	− 5.40
	RdRp (RTP site)	− 12.00	− 9.60	− 8.30	− 7.10	− 6.90
	RdRp (RNA site)	− 9.40	− 7.90	− 7.10	− 6.60	− 6.10
	PLpro (dimer)	− 10.60	− 9.30	− 8.10	− 6.00	− 5.40
	Nsp3 (207-379, AMP site)	− 9.70	− 7.70	− 7.10	− 5.90	− 5.40
	Nsp3 (207-379, MES site)	− 9.90	− 9.90	− 8.40	− 6.40	− 5.50
	Helicase (ADP site)	− 8.80	− 8.00	− 7.00	− 5.80	− 5.30
	Helicase (NCB site)	− 9.90	− 8.90	− 7.50	− 6.10	− 5.40
	Nsp14 (ExoN)	− 8.10	− 7.50	− 7.70	− 5.70	− 4.90
	Nsp14 (N7-MTase)	− 11.40	− 9.30	− 9.10	− 7.20	− 6.10
	Nsp15 (endoribonuclease)	− 8.50	− 8.10	− 8.30	− 6.00	− 4.80
	Nsp16 (GTA site)	− 10.10	− 8.70	− 8.30	− 6.80	− 5.60
	Nsp16 (MGP site)	− 9.70	− 7.70	− 7.30	− 6.20	− 5.10
	Nsp16 (SAM site)	− 10.10	− 8.70	− 8.10	− 6.70	− 5.50
Sps	N protein (NCB site)	− 10.00	− 8.90	− 7.40	− 6.50	− 5.20
	Human ACE2	− 10.20	− 9.00	− 7.90	− 6.70	− 5.60