Table 3.

Molecular docking (AutoDock) analysis of designed peptide originated from insects with inhibitory effect against M^pro.

No	Inhibitor (PDB ID)	Peptide sequence	Binding energy (ΔG) (Kcal/mol)	Inhibition constant	Intermolecular energy (Kcal/mol)	VDW-H bond desolvation energy (Kcal/mol)
1	1CCV	RICTMQCRI	−4.18	858.66 μM	−16.12	−15.69
		CTMQCRI	−0.83	247.18 mM	−9.78	−8.93
		MQCRI	−7.52	3.10 μM	−14.38	−13.13
2	1GL1	FKDKC	−5.48	95.81 μM	−12.94	−10.51
		CTLKACPN	−4.62	407.36 μM	−12.98	−11.49
3	1KGM	EVTCEP	−4.05	1.07 mM	−10.32	−9.38
		FKDK	−6.37	21.55 μM	−12.93	−10.95
		LKACPQ	−5.48	95.77 μM	−12.05	−11.97
4	1KIO	EV	−4.91	252.32 μM	−7.30	−7.57
		KDKC	−4.32	684.28 μM	−10.58	−9.16
		RMACPQ	−6.83	9.91 μM	−13.39	−11.93
5	1KJ0	KQDCN	−3.98	1.20 mM	−10.84	−9.52
		RKGCPPH	−9.39	130.51 nM	−16.55	−13.91
6	1KMA	ECPPRALHR	−3.75	1.79 mM	−13.00	−12.07
		RALHR	−7.00	7.40 μM	−13.56	−12.39
		HDHDF	−5.29	131.50 μM	−11.26	−11.88
7	1WO9	KKQDCNT	−2.26	22.07 mM	−12.40	−11.21
		RKACRTT	−4.69	363.48 μM	−14.24	−11.97
8	2ERW	NPCACFRNY	−3.99	1.19 mM	−13.54	−12.79
		FRNYV	−7.27	4.67 μM	−13.83	−12.64
9	2KSW	EPKLCTMDLVP	−2.34	19.37 mM	−14.57	−14.71
		LCTMDL	−4.02	1.13 mM	−11.18	−11.12
		HGGCALS	−5.93	45.22 μM	−12.19	−12.16
10	2M5X	EAAVCTTEW	−2.02	32.58 mM	−11.57	−11.96
		DGKTRSN	−2.14	26.88 mM	−11.09	−10.93
		GECL	−5.31	128.51 μM	−9.48	−9.44
11	2VU8	QDCN	−4.67	378.71 μM	−9.44	−9.62
		RKACRTT	−2.24	22.81 mM	−11.79	−9.63
12	2XTT	QECE	−3.18	4.64 mM	−8.55	−9.25
		KKQDCN	−1.49	80.75 mM	−10.22	−9.87
		RMGCPPHA	−7.87	1.70 μM	−15.03	−14.58
13	3BT4	RASCRSPATYRAN	−0.36	548.83 mM	−14.97	−13.79
		RSPATYYR	−4.61	419.32 μM	−12.96	−12.53
		RSPATYRAN	−1.92	39.45 mM	−12.06	−10.07
		CVTLLRE	−4.81	297.83 μM	−13.46	−12.45
14	3OZQ	PFHTR	−8.96	269.07 nM	−14.93	−14.18
		ATYIPV	−9.26	163.08 nM	−14.93	−14.56
15	3SSB	LICN	−7.13	5.90 μM	−11.61	−11.63
		EYYECGGA	−3.82	1.58 mM	−12.47	−12.73
16	4P0F	AAHQ	−6.95	8.00 μM	−10.83	−10.69
		AAYQILR	−4.21	818.32 μM	−12.56	−12.31
17	4R9I	HHHHHM	−6.54	15.99 μM	−14.00	−13.94
18	5C98	ERLQSCW	−2.21	24.10 mM	−11.45	−10.59
19	5DAE	VCACPRIYMP	−4.60	421.22 μM	−14.45	−13.42
		NNDCL	−4.03	1.11 mM	−9.70	−9.81
		NNDCLLRCE	−1.05	170.99 mM	−12.08	−12.49
20	6CJ7	LSENFNL	−4.83	289.02 μM	−13.48	−13.38
		TPTYFGK	−7.08	6.42 μM	−15.14	−13.69
21	1GL0	QQDCNT	−1.67	60.03 mM	−9.12	−9.30
		LMGCQPT	−6.77	10.94 μM	−12.73	−12.55
		CTLMGCQP	−5.24	143.08 μM	−13.30	−13.24
22	PRO42	TKFGI	−7.41	3.72 μM	−13.67	−11.67
23	PRO-S7	VPSNPQR	−7.81	1.88 μM	−14.97	−14.63
24	PRO13	AEVPSD	−3.95	1.26 mM	−9.62	−9.87
		YPNAQR	−7.15	5.75 μM	−14.01	−13.16
25	PRO-P7	VPKNPQR	−7.60	2.71 μM	−15.05	−13.37