Pangenome diversification and resistance gene characterization in Salmonella Typhi prioritized RfaJ as a significant therapeutic marker

Journal of Genetic Engineering and Biotechnology

Table 3 Interaction analysis of four shortlisted compounds in terms of hydrogen bonds and binding scores, distance, and energies

S. No.	Compounds ID	Name	Ligand	Receptor	Interaction	Distance	E (kcal/mol)	Binding scores
1	DB00549	Zafirlukast	N 34	OD1 ASP130	H-donor	3.19	−3.9	−12.1
			N 34	OD2 ASP130	H-donor	3.11	−1.8
			O 10	NZ LYS250	H-acceptor	2.70	−6.4
			O 12	N ILE104	H-acceptor	2.87	−2.8
			O 13	CE2 TYR11	H-acceptor	3.10	−0.6
2	DB12411	Bemcentinib	N 5	SG CYS246	H-donor	3.60	−0.7	−13.6
			N 5	SG CYS246	H-acceptor	3.60	−0.8
			N 18	NH2 ARG86	H-acceptor	2.73	−1.3
			6-ring	N ILE104	pi-H	4.59	−1.0
3	DB15637	Fluzoparib	O 18	CB TYR86	H-acceptor	3.45	−0.8	−13.2
			O 34	CD PRO11	H-acceptor	3.46	−0.9
			O 34	N THR212	H-acceptor	3.19	−2.8
			O 34	OG1 THR212	H-acceptor	3.00	−0.7
			5-ring	CD1 ILE79	pi-H	3.99	−1.0
			6-ring	6-ring PHE 132	pi-pi	3.95	−0.0
4	DB15688	Zavegepant	6-ring	N SER80	pi-H	3.95	−1.1	−12.9