Table 1 Docking results compounds 3a–3o with RBD of Spike protein.

Compounds	Docking score (kcal/mol)	Ligand atom	Residues of RBD	Interaction type	Distance (Å)	Per interaction energy (kcal/mol)
3a	− 6.69	N5	ASN448	HBD	2.88	− 2.6
		O2	LYS444	HBA	2.88	− 9.0
		6-ring	TYR449	H–π	3.30	− 0.9
		6-ring	ASN450	H–π	3.65	− 0.7
3b	− 4.74	N5	ASN450	HBD	2.74	− 5.4
3b	− 4.74	6-ring	ARG346	H–π	3.55	− 0.5
3c	− 4.91	O39	TYR449	HBD	2.61	− 3.1
		O2	TYR351	HBA	2.57	− 3.1
		6-ring	SER349	H–π	3.30	− 0.8
		6-ring	LEU452	H–π	3.62	− 0.6
3d	− 5.23	N5	ASN450	HBD	2.69	− 3.9
		6-ring	ARG346	H–π	3.69	− 0.5
		6-ring	SER349	H–π	3.45	− 0.5
3e	− 5.39	O39	ASN450	HBD	2.55	− 3.6
		O49	LYS444	HBA	2.83	− 5.2
		6-ring	TYR449	H–π	3.18	− 1.5
3f	− 5.23	N5	ASN450	HBD	2.81	− 2.7
		O2	SER349	HBA	2.75	− 2.1
		6-ring	ALA348	H–π	3.77	− 0.5
3g	− 5.48	O39	GLY447	HBD	2.85	− 3.5
3g	− 5.48	6-ring	SER494	H–π	3.03	− 0.5
3h	− 4.94	N5	ASN448	HBD	2.86	− 2.8
		O2	LYS444	HBA	2.54	− 9.3
		6-ring	ARG346	H–π	3.48	− 1.1
		6-ring	LYS444	H–π	3.29	− 0.5
3i	− 5.13	CL28	LYS444	HBA	3.85	− 0.5
3i	− 5.13	6-ring	SER349	H–π	3.40	− 0.6
3k	− 5.31	N5	ASN450	HBD	2.69	− 3.5
		O39	ASN448	HBD	2.65	− 3.9
		6-ring	SER349	H–π	3.50	− 0.5
3l	− 5.60	N5	ASN450	HBD	3.12	− 2.1
		O39	LYS444	HBA	2.66	− 1.0
		O42	SER349	HBA	2.74	− 3.5
		O47	LYS444	HBA	2.97	− 2.0
		6-ring	TYR449	H–π	3.24	− 0.9
3m	− 5.08	N5	ASN450	HBD	2.67	− 3.2
		O39	ASN448	HBD	2.63	− 3.0
		N27	ARG346	HBA	2.78	− 2.5
3n	− 5.28	O39	ASN450	HBA	2.58	− 2.8
3n	− 5.28	6-ring	ASN450	H–π	3.27	− 0.6
3o	− 5.50	O2	LYS444	HBA	2.88	− 5.4
3o	− 5.50	6-ring	TYR449	H–π	3.54	− 0.7

HBA hydrogen bond acceptor, HBD hydrogen bond donors, H–π (pi-proton interaction belongs to hydrophobic interaction).

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