Table 2.

Molecular binding interactions of the selected drugs with the structural proteins (SRBD, membrane protein and nucleocapsid phosphoprotein) of SARS-CoV-2.

Ligand	Binding Energy (kcal/mol)	No. of HBs	Interacting Residues with HBs	HB Distance (Å)
SRBD
Acalabrutinib	−7.1	2	GLU117, ASP119	3.11, 2.84
Dasatinib	−7.2	1	TRP5	2.70
Evobrutinib	−6.8	1	PRO115	2.94
Fostamatinib	−7.0	4	ILE124, GLU123, ARG106, SER121	2.87, 3.15, 3.22, 3.05
Ibrutinib *	−7.8	1	SER7	2.99
Inositol	−5.6	13	SER111, SER121, ASP119, GLU123, ARG106, ARG109, GLU117	2.91, 2.86, 3.24, 2.93, 2.94, 2.85, 3.26, 3.01, 2.80, 2.94, 3.12, 3.25, 3.30
Spebrutinib	−6.5	5	ARG109, ARG106, ILE124, GLU123	3.16, 3.22, 3.09, 2.96, 3.15
XL418	−7.1	1	SER51	3.30
Zanubrutinib	−7.5	0	NA	NA
Nucleocapsid phosphoprotein
Acalabrutinib	−7.2	1	ASN75	3.01
Dasatinib	−7.4	6	ASP63, LYS127, ASN126, ILE130	3.08, 2.97, 3.24, 2.88, 3.10, 2.81
Evobrutinib	−7.0	3	THR135, GLN163, GLY69	2.79, 3.20, 3.10
Fostamatinib	−7.6	2	GLY164, VAL172	3.06, 2.90
Ibrutinib	−7.4	2	ASN126	2.97, 3.17
Inositol	−4.9	7	ASP103, GLY60, GLN58, ASP63	2.90, 3.17, 3.17, 2.98, 2.99, 2.80, 2.85
Spebrutinib	−6.7	4	PHE66, THR123, GLY124	2.91, 3.01, 3.22, 3.08
XL418	−7.2	3	ASP63, ASN126, TRP132	3.29, 3.16, 3.30
Zanubrutinib *	−8.7	5	GLY69, THR135, GLN163, GLY71, VAL72	2.85, 2.64, 3.06, 2.11, 3.18
Membrane protease
Acalabrutinib	−6.6	1	THR169	2.99
Dasatinib	−6.7	3	LEU164, TYR178, ASN121	2.86, 3.27, 3.35
Evobrutinib	−5.3	4	ASN121, GLU167, ARG107	2.94, 3.21, 3.11, 2.90
Fostamatinib	−6.0	5	GLU141, ALA152, ARG150	2.68, 2.88, 2.82, 2.93, 2.92
Ibrutinib	−7.0	0	NA	NA
Inositol	−4.6	8	THR169, GLU167, TYR178, ARG107, ASN121, ARG105	2.88, 3.06, 2.84, 2.81, 3.28, 2.93, 2.89, 3.08
Spebrutinib	−5.6	1	LEU176	3.01
XL418	−6.3	2	THR169, ARG107	3.18, 3.34
Zanubrutinib *	−7.2	2	THR169, GLU167	2.97, 2.82

* indicates the complex selected for further studies; HBs—hydrogen bonds; NA—not available; SRBD—spike protein receptor-binding domain.