Identification of Novel Inhibitors for Tobacco Mosaic Virus Infection in Solanaceae Plants

Table 2

Docking interactions with small molecules (hydrogen bond between target and ligands with its binding distance).

Ligand	Property	No hydrogen bonds	Binding energy; (kcal/mol)	Hydrogen bond donor	Hydrogen bond; acceptor	Hydrogen bond; distance (Å)
Isoproterenol	Beta adrenergic agonist	6		Lig::UNK1:H; Lig::UNK1:H; ASN75:HD21; ASP101:HN: Lig::UNK1:H; Lig::UNK1:H	CYS98:O; THR71:OG1; Lig::UNK1:O; Lig::UNK1:O; ASP100:OD1; THR71:OG1	1.789; 1.883; 2.069; 1.85; 2.048; 2.003
Riboflavin	Vitamin B2	4		ASP100:HN; Lig::UNK1:H; Lig::UNK1:H; Lig::UNK1:H	Lig::UNK1:O; ASP12:OD1; ASP100:OD2; ASP100:OD2	1.941; 1.826; 1.889; 1.778
Atropine	Tropane alkaloid anticholinergic drug	2		Lig::UNK1:H; ASP101:HN	ASP100:OD2; Lig::UNK1:HO	2.146; 2.213
Albendazole	Benzimidazole compound	3		Lig::UNK1:H; LYS157:HZ3; Lig::UNK1:H	ASP101:OD2; Lig::UNK1:O; ASP101:OD2	1.829; 1.956; 1.94
Neomycin	Aminoglycoside antibiotic	4		Lig:unk1:H: Lig:unk1:H: Lig:unk1:H: Lig:unk1:H:	ASP100:OD2; ASP101:0D2; ASP100:0D1; ILE8:0	2.119; 2.083; 1.667; 2.083
Ampicillin	Bacteriolytic, β-lactam antibiotic	3		Ligand::unk1:H1; LYS157:HZ1; Ligand::unk1:H2	ASP100:0D1; Ligand:UNK0:O; ASP100:OD2	1.863; 1.911; 2.015