Synthesis, characterization, DNA binding interactions, DFT calculations, and Covid-19 molecular docking of novel bioactive copper(I) complexes developed via unexpected reduction of azo-hydrazo ligands

Table 9 Inhibition constant, energy values of docking simulation of M^pro enzyme (PDB: 6WTT) and Estrogen Receptor Alpha Ligand Binding Domain (PDB:6CBZ) with the synthesized compounds

Receptor	Compound	Inhibition constant (µM)	Total binding energy*	Intermolecular energy*	VDW + Hbond + desolvation energy*	Electrostatic energy*	Torsional energy*	Total internal unbound*
6CBZ	PCHD	64.22	− 5.72	− 6.32	− 6.20	− 0.12	+ 0.60	− 0.21
	[Cu(PCHD)₂]ClO₄.H₂O	1.21	− 8.07	− 9.72	− 9.68	− 0.04	+ 1.65	− 0.09
	PyCHD	128.59	− 5.31	− 5.90	− 5.79	− 0.11	+ 0.60	− 0.17
	[Cu(PyCHD)₂]ClO₄.H₂O	1.90	− 7.81	− 9.45	− 9.46	+ 0.00	+ 1.65	− 0.32
6WTT	PCHD	108.36	− 5.41	− 6.01	− 5.94	− 0.06	+ 0.60	− 0.28
	[Cu(PCHD)₂]ClO₄.H₂O	3.10	− 7.51	− 9.16	− 8.62	− 0.54	+ 1.65	− 0.18
	PyCHD	172.67	− 5.13	− 5.73	− 5.65	− 0.08	+ 0.60	− 0.27
	[Cu(PyCHD)₂]ClO₄.H₂O	4.90	− 7.24	− 8.89	− 8.32	− 0.57	+ 1.65	+ 0.34

ISSN: 2661-801X