The binding energies of the prepared molecules and their molecular interactions with the active site of the target enzyme.

	2D structure	B.E.a (kcal mol−1)	Docked complex (amino acid–ligand) interactions	Distance (Å)
2a		−7.0	H-Bond
			Glu226:OE2—compound 2a	2.40
2b		−7.1	H-Bond
			Lys224:N—compound 2b	3.00
			Tyr235:N—compound 2b	2.96
			Arene–cation
			Arg206:NH2—compound 2b	5.13
3		−9.1	Arene–arene
			Phe43—compound 3	5.15
			Arene–cation
			Val98:CG2—compound 3	3.49
4		−8.1	H-Bond
			Tyr126:OH—compound 4	2.96
5		−9.6	H-Bond
			Lys84:NZ—compound 5	2.89
			Gln207:N—compound 5	2.98
			Lys224:N—compound 5	3.00
			Tyr235:N—compound 5	2.96
			Arene–cation
			Arg206:NH1—compound 5	4.42
			Arg206:NH2—compound 5	5.98
6a		−10.4	H-Bond
			Tyr29:OH—compound 6a	2.98
			Tyr29:OH—compound 6a	3.01
			Ala130:N—compound 6a	2.98
6b		−10.0	H-Bond
			Ala130:N—compound 6b	2.95
7		−6.3	H-Bond
			Asn80:ND2—compound 7	3.08
8		−6.9	H-Bond
			His392:ND1—compound 8	2.96
			Ile391:O—compound 8	2.34
Standard drug		−7.9	H-Bond
			Tyr393:N—standard drug	3.18
			Glu388:OE1—standard drug	2.40
			Arene–arene
			Tyr393—standard drug	4.55

^aB.E. binding energy.