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

Table 5

docking result of the sample on human myeloperoxidase.

S. No.	Compounds	Binding affinities (kcal/mol)	H-bonds	Residual interactions
				Hydrophobic (pi-cation) and others	Van der Waals
1	L 1; C10H12N6O2	−7.9	Gly-155, Ser-156, Arg-161, Arg-148, Ser-42, and Cso-151	Pi-cation-Arg-148, electrostatic-pi-cation-Arg-161, pi-Alkyl-pro-123, and pi-Alkyl-Arg-148	Leu-43, Trp-47, Pro-124, Pro-103, Glu-102, Ser-149, Pro-151, Pro-154, and Cys-153
2	L 2; C12H15N3O3	−8.5	Arg-333, Asp-94, Asp-98, Gly-335:CA, Tyr-296, Phe-332, and Gly-335	Electrostatic-Asp-94, attractive charge-Asp-98, pi-Sulfur-Met-87 Amide-pi-GLY-90:C; GLN-91: N Pi-Alkyl-Phe-332, and pi-Alkyl-Tyr-334	Thr-329, His-95, Ile-339, Arg-239, His-336, Gln-91, and Leu-338
3	[Cu(L1) (L2)] C22H25N9O5Cu	−9.5	Gln-91, Arg-333: Arg-333: HH12 Arg-333: HH22, Arg-424, Thr-100, Thr-100, and Glu-242	Asp-94, Arg-333, and Glu-102	Asp-98,, Phe-99, His-95, Phe-332, Arg-239, Thr-329, Pro-101, His-336,,Ile-339, His-428, Asn-421, Leu-420, Leu-406, Phe-147, Phe-407, Ala-104, and Glu-116
	Ascorbic acid (C6H8O6	−8.1	Gln-91,, Arg-239, Arg-239, Arg-333, Thr-100, Arg-333, and Arg-333:CA	Electrostatic-pi-anion-Asp-94; Hydrophobic-pi-Alkyl-Arg-333	His-336, Phe-99, Phe-332, His-95, Thr-329, and Asp-98