TABLE 1.

Two‐dimensional (2D) structures, interaction residues, indication, lowest binding energy and inhibition constant (K _i ) values of the top five compounds from each docking simulation. Bold colors indicate common interactions in the binding site of SARS‐CoV‐2 N‐NTD domain

Ligand name	Binding energy (kcal/mol)	Inhibition Constant (μM)	SARS‐CoV‐2 N residues interacting with ligands	Compound structure	Indication
Rapamycin	−11.87	0.001	Lys65, Phe66, Pro67, Arg68, Gly69, Gln70, Ile84, Pro122, Tyr123, Gly124, Ala125, Asn126, Ile130, Ile131, Trp132, Val133, Ala134, Thr135, Glu136, Gly137, Ala138, Asn140		Antiviral drug used for the treatment of MERS‐CoV. 35
Saracatinib	−10.40	0.023	Lys65, Phe66, Pro67, Arg68, Gly69, Gln70, Tyr123, Gly124, Ile131, Trp132, Val133, Ala134, Thr135, Glu136, Gly137, Ala138		Antiviral drug used for the treatment of MERS‐CoV. 36
Camostat	−9.85	0.060	Lys65, Phe66, Arg68, Gly69, Tyr123, Gly124, Ala125, Asn126, Ile130, Ile131, Trp132, Val133, Ala134, Thr135, Glu136, Gly137, Ala138		Antiviral drug used for the treatment of SARS‐CoV, MERS‐CoV, HCoV‐229E 37
Trametinib	−9.45	0.118	Phe66, Pro67, Arg68, Gly69, Gln70, Tyr123, Ile131, Trp132, Val133, Ala134		Antiviral drug used for the treatment of SARS‐CoV, MERS‐CoV. 35
Nafamostat	−9.35	0.140	Phe66, Pro67, Arg68, Gly69, Gln70, Gly71, Tyr123, Gly124, Ala125, Asn126, Lys127, Asp128, Gly129, Ile130, Ile131, Trp132, Val133, Ala134		Antiviral drug used for the treatment of 2019‐nCoV, MERS‐CoV 38 , 39