Synthesis, In Silico, and Biological Applications of Novel Heteroleptic Copper (II) Complex of Natural Product-Based Semicarbazone Ligands

Table 4

The docking results of the samples on bacterial enzyme.

S. No.	Compounds	Binding affinities (kcal/mol	H-bonds	Residual interactions
				Hydrophobic (pi-cation) and others	Van der Waals
1	L 1; C10H12N6O2	−8.2	Lys-460, Arg-458:O, Arg-458:CD, DG-9, DT-10, DA-11, DC-12, and DA-13	T-shaped-DA-13; Alkyl-Arg-458	Gly-459, Asn-475, Glu-477, Ile-461, and DC-14
2	L 2; C12H15N3O3	−8.0	Ser-1084: HG, Ser-1084: OG, Arg-458:CD, Arg-458:O, Arg-1122, Glu-477, DA13:N3, and DA-13: O4′ DT-8	Pi-cation-DT-8 electrostatic-pi-cation-DG-9 Pi-sigma-DT-8, pi-pi -DG-9,; Pi-pi-DA-13(Dist. 4.12239 Å); Pi-pi -DA-13(Dist. 3.67512 Å); Alkyl-Arg-458, pi-Alkyl-DA-13(Dist. 5.19252 Å), and pi-Alkyl-DA-13(Dist. 4.36677 Å)	Gly-1082 and DG-12
3	[Cu(L1) (L2)]; C22H25N9O5Cu	−8.4	Ser-438:HN, Ser-438: OG, Asp-1083 (Dist. 2.81399), Asp-1083 (Dist. 3.3489), DG-9: O6, and DG-9: N7	Pi-sigma-Ala-1120, pi-Sigma-Met-1121, Alkyl-Ala-1120, Alkyl-Met-1121, Alkyl-Arg-1122, and pi-Alkyl-Ala-1120	Tyr-1087, Ser-1084, Glu-1088, Ala-1118, Ala-1119, Gly-1117, Met-1075, and Phe-1123, Asp-437
	Trimethoprim; C14H18N4O3	−7.9	Arg-458: DT-8,HH11, Arg-458: DG-9, CD, and DC-12	Pi-pi-DT-8, pi-pi -DG-9, pi-pi T-Shaped-DA-13, Alkyl-Arg-458, and pi-Alkyl-Arg-458 Pi-Alkyl-DA-13	Phe-1123, Gly-459, Asp-437, and DT-10

DA = deoxyadenosine, DT = deoxythymidine, DG = deoxyguanosine, and DC = Deoxycytidine.