Theta-Defensins to Counter COVID-19 as Furin Inhibitors: In Silico Efficiency Prediction and Novel Compound Design

Table 3

The centrality score of different residues of theta-defensins in the peptide-furin complex. The columns are the residues related to the heading peptide.

2M78	2M79	2M77	2M2Y	2M2X	2M2S	2M2H	2M2G	2M1P	2LZI	2LYF	1HVZ	Site	Average	Pattern	Construct sequence	Designed construct
—	—	—	—	—	—	—	—	—	—	—	—	0.00	—		R	1.47
-0.45	-0.23	-0.33	0.85	-0.19	0.24	-0.54	-0.39	-0.60	-0.37	-0.63	-0.63	1	-0.27	gr	G	1.88
3.95	0.25	1.37	-0.21	-0.05	0.00	1.06	-0.67	-0.29	-0.37	0.84	0.84	2	0.56	vidf	V	2.10
-0.30	1.18	-0.38	3.68	-0.42	1.15	-0.39	-0.50	-0.23	0.90	-0.21	-0.21	3	0.36	c	C	0.17
3.86	1.87	2.31	1.33	1.13	1.86	5.03	-0.34	1.22	1.57	2.33	2.33	4	2.04	R	R	2.83
0.31	2.66	0.03	1.05	-0.18	-0.15	0.68	-0.33	1.24	-0.52	0.25	0.25	5	0.44	C	C	-0.61
0.85	1.03	4.63	0.11	-0.26	3.14	1.77	-0.34	3.41	1.13	0.03	0.03	6	1.29	ILV	I	0.65
-0.56	0.22	-0.74	-0.49	-0.35	2.86	0.04	-0.37	-0.61	-0.16	-0.72	-0.72	7	-0.13	C	C	0.38
2.31	2.87	0.59	-0.51	-0.33	-0.66	1.21	2.77	-0.54	-0.90	-0.46	-0.46	8	0.49	X	R	1.17
—	—	—	—	—	—	—	—	—	—	—	—		—		R	-0.47
—	—	—	—	—	—	—	—	—	—	—	—		—		G	-0.58
-0.27	-0.81	1.10	0.29	-0.34	1.72	-0.58	-0.07	2.48	1.67	0.57	0.57	9	0.53	R	R	-0.41
-0.28	-0.23	-0.12	-0.78	0.08	0.03	-0.28	-0.54	-0.66	-1.01	-0.39	-0.39	1	-0.38	X	G	-0.61
-0.34	-0.34	-0.33	0.35	-0.09	-0.28	0.03	0.39	-0.47	-1.01	1.59	1.59	11	0.09	X	V	-0.43
-0.57	-0.01	0.49	1.09	-0.21	0.37	-0.47	0.58	0.18	0.16	2.00	2.00	12	0.47	C	C	-0.73
-0.28	0.71	0.32	2.55	-0.33	-0.41	0.11	2.97	1.72	2.13	0.13	0.13	13	0.81	R	R	1.46
0.54	1.24	1.26	1.93	0.61	1.11	-0.36	0.66	-0.18	2.16	3.77	3.77	14	1.38	C	C	2.02
-0.14	0.99	-0.18	-0.44	0.94	-0.65	-0.19	0.08	1.41	-0.46	-0.71	-0.71	15	0.00	IV	I	2.20
-0.02	0.53	0.01	-0.84	-0.31	-0.65	-0.61	-0.54	0.39	1.01	0.05	0.05	16	-0.08	C	C	-0.55
-0.18	-0.09	-0.67	-0.49	1.35	0.13	-0.41	-0.19	-0.81	-0.81	-0.58	-0.58	17	-0.28	t	R	-0.46
-0.11		-0.35	-0.25	0.80	0.24	0.24	-0.37	2.52	1.30	1.18	1.18	18	0.58	r

Significant -score is defined as >2.