Table 1.

2D structures of top 10 drugs along with their interacting residues, ligand efficiency, docking scores Glide/SP and Glide/IFD (kcal/mol) and existing usage of the drugs.

FDA Approved Drugs	2D Structures	Docking Score Kcal/mol	IFD kcal/mol	Glide Ligand Efficiency (SP)	Interacting Residues (SP)	Treatment (Existing usage)
Ornipressin		-10.376	-10.15	-0.144	ASP760, THR591, ASP865, GLN815, SER814, CYS813, GLU811, TYR619	Vasoconstrictor, Renal failure during decompensated liver cirrhosis [23, 24]
Atosiban		-10.096	-11.11	-0.148	ASP760, GLU811, SER814, TYR619, ASP833	Inhibitor of oxytocin and vasopressin [25]
Lanreotide		-10.059	-9.81	-0.131	ASP761, ASP760, ASN691, SER682	Analogue of Somatostatin involved in suppressing growth hormones, glucagon, and insulin [26]
Argiprestocin		-9.874	-11.68	-0.137	ASP761, TRP617 SER814, CYS813, GLU811	Septic shock [27]
Demoxytocin		-9.689	-8.75	-0.142	TRP617, TYR619, LYS621, SER682, ASP760, ASP761, GLU811	Oxytocin analogue [28]
Carbetocin		-9.479	-9.61	-0.137	ALA550, ARG553, THR556, ASP623, ASP760, TYR619, TRP617, TRP800	Synthetic analogue Oxytocin, postpartum hemorrhage [29]
Lypressin		-9.413	-9.61	-0.129	ARG624, VAL557, ARG555, ARG553, ASP760, ASP761, ALA762, GLU811, TRP617, TYR619	Vasopressins (Lysine vasopressin), diabetes insipidus, anti-diuretic [30]
Examorelin		-9.308	-10.45	-0.143	GLU811, ASP760, SER814, GLN815, ARG555	Synthetic peptide increases the plasma level of growth hormones [31, 32]
Colistin		-9.241	No pose	-0.113	ASN691, ASP684, SER682, ASP760, TRP617, ASP618, TYR619, LYS551	Lung infection [33], Cystic fibrosis [34, 35, 36], Ventilator-associated pneumonia [37], nosocomial pneumonia [38], antibiotic against multidrug-resistant gram-negative bacterial infections [39]
Polymyxin B1		-9.228	-11.92	-0.109	ARG555, ASN691, ASP618, ASP761, ASP760, CYS813	Antibiotic used against multidrug-resistant gram-negative bacterial infection [39, 40]