Table 3.

Docking characteristics of the known natural control and positive control and identified new lead hits with receptor LasR and RhlR

		LasR						RhlR
Sr no.	Compound name	No. of H-bond	Residues forming H-bonds	Residues forming hydrophobic and vdw interaction	Docking score (xp)	Glide energy	Glide emodel	No. of H-bond	Residues forming H-bonds	Residues forming hydrophobic and vdw interaction	Docking score (xp)	Glide energy	Glide emodel
1	Natural ligand for LasR (3-Oxo-C12-HSL)	3	Tyr56, Trp60, Asp73	L36, 40, Y47, A50, W60, Y64, V76, Y93, F101, A105, L110, G126, A127, S129	− 7.22	− 46.84	− 63.58	-	-	-	-	-	-
2	Positive control for LasR (baicalein)	3	Tyr56, Arg61, Thr75	L36, G38, A50, Y56, Y64, D73, V76, G126, A127, S129	− 8.37	− 42.61	− 60.89	-	-	-	-	-	-
3	Natural ligand for RhlR (C4-HSL)	-	-	-	-	-	-	1	Trp68	V60, Y64, L69, Y72, D81, I84, W86, L116, S129	− 3.63	− 28.23	− 37.06
4	Positive control for RhlR (furanone C30)	-	-	-	-	-	-	1	Trp68	A44, Y45, V60, H61, Y64, L69, Y72	− 5.13	− 15.96	− 15.5
5	Phenol, 2,4-bis(1,1-dimethylethyl)-	1	Thr75	L36, G38, Y47, I52, Y56, R61, Y64, D65, D73, V76, A127, S129	− 7.95	− 45.05	− 16.08	-	-	-	-	-	-
6	1,2-Benzenedicarboxylic acid, Bis(2-methylpropyl) ester	2	Pi-Pi, Tyr56, Tyr64	L36, G38, L39, Y47, Y56, R61, Y64, D73, T75, V76, W88, Y93, F101, A105, G126, A127, S129	− 5.94	− 28.95	− 34.43	1	Trp68	A44, Y45, G46, V60, H61, G62, Y64, L69, Y72, D81, I84, W96, L116, S135	− 3.24	− 21.75	− 35.38
7	bis(2-Ethylhexyl) maleate	-	-	L36, G38, Y47, W60, Y64, A70, D73, T75, V76, C79, W88, Y9, F101, L110, G126, A127, S129	− 4.03	− 20.7	− 23.99	1	Arg48	T58, Y72, Q73, N76, G78, A79, L85, 88, R89	− 2.15	− 31.13	− 34
8	Pyrimidine-2,4(1h,3h)-dione, 5-amino-6-nitroso	-	-	-	-	-	-	1	Asp81	A44, Y45, V60, Y64, L69, Y72, I84	− 2.05	− 26.38	− 32.53