Table 2.

Molecular docking analysis data represent the electrostatic interaction between signal molecules, N-(3-Oxooctanoyl)-L homoserine and N-butyryl-homoserine lactone with transcriptional regulators, LasR and RhlR of P. aeruginosa PAO1. Fungal metabolites displayed propitious interaction involving hydrogen bond formation and hydrophobic interaction with LasR and RhlR receptors

S.No	Compound interacting with Receptor protein	Glide Docking Score	Glide Emodel	Hydrogen Bonds with Residue names	Hydrophobic interaction residues name
LasR receptor
1	N-(3-Oxooctanoyl)-L homoserine	− 6.658	− 52.888	TYR56, SER129	LEU36, TYR47, ILE52, TYR64, VAL76, PHE101, LEU110, PRO74
2	3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione	− 6.873	− 34.797	TRP60, SER129	LEU36, TYR64, TRP60, TYR56, PRO74, ALA105, TYR93, PHE102, PHE101, TRP88, ALA127, VAL76, LEU110
3	1,2-benzenedicarboxylic acid, bis(2-methylpropyl) ester	− 5.985	− 43.424	TYR56, ARG61, TRP60, SER129, TYR56,	TYR64, ASP73, PHE101, LEU36, ILE52, ALA127, VAL76, LEU110, TRP88, TYR56
4	Sulfurous acid, 2-propyl tridecyl ester	− 7.372	− 67.983	TYR56	LEU40, ASP73, PHE101, ALA105, PHE102, TRP88, TYR93, TYR56, LEU36, ILE52, TYR64, TYR93, TYR56, LEU36, ILE52, TYR64, TYR47, LEU39
5	Ethanethioic acid, S-(2-methylbutyl) ester	− 4.803	− 31.031	TYR56, SER129	LEU36, ASP73, THR75, VAL76, TYR64, TRP60, TRP88, LEU110, TRP88, ALA105, PRO74
RhlR receptor
1	N-Butyryl homoserine lactone	− 5.081	− 36.629	TRP68,ASP81	ALA44,TYR72,LEU107,LEU116,TYR64
2	3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione	− 6.257	− 15.992	TRP68, TYR72	ALA83, ALA44, TYR64,TYR72, SER135, ILE84
3	1,2-benzenedicarboxylic acid, bis(2-methylpropyl) ester	− 4.329	− 7.548	–	ALA44, VAL60, TYR64, TYR72, ILE84
4	Sulfurous acid, 2-propyl tridecyl ester	− 5.779	− 27.202	–	ALA44, TRP68, LEU107, HIS61, TYR64, LEU69, VAL60, TYR45
5	Ethanethioic acid, S-(2-methylbutyl) ester	− 4.726	− 28.495	TRP68	LEU116, TYR64, LEU69, VAL60, ALA44, TYR64, ASP81, ALA83, TRP96, ALA111