Nano-Azo Ligand and Its Superhydrophobic Complexes: Synthesis, Characterization, DFT, Contact Angle, Molecular Docking, and Antimicrobial Studies

Table 6

Energy values obtained in docking calculations of [Cd(H₂L)Cl₂].H₂O with receptors of the crystal structure of S. aureus (PDB ID: 3Q8U), crystal structure of protein phosphatase (PPZ1) of Candida albicans (PDB ID: 5JPE), receptors of breast cancer mutant oxidoreductase (PDB ID: 3HB5), and crystal structure of Escherichia coli (PDB ID: 3T88).

Receptor	Ligand moiety	Receptor	Interaction	Distance	E (kcal/mol)
5JPE	N 42	OD2 ASP 373 (A)	H-donor	2.89	−3.1
	O 48	O ARG 386 (A)	H-donor	3.07	−0.7
	O 38	NH2 ARG 386 (A)	H-acceptor	3.16	−2.4
	6-ring	CE2 TYR 437 (A)	Pi-H	4.62	−0.6
3HB5	O 48	O CYS 185 (X)	H-donor	2.53	−0.2
	O 48	OG SER 142 (X)	H-acceptor	2.68	−4.7
	6-ring	CG1 VAL 225 (X)	Pi-H	4.14	−0.7
3Q8U	N 10	OE1 GLU 51 (A)	H-donor	2.72	−18
	N 10	OE2 GLU 51 (A)	H-donor	3.38	−0.7
	CL 36	O HIS 48 (A)	H-donor	3.68	−0.7
	O 48	O GLY 116 (A)	H-donor	2.79	−2.2
	O 50	NH1 ARG 125 (A)	H-acceptor	2.85	−4.4
	N 10	OE1 GLU 51 (A)	Ionic	2.72	−6.7
	N 10	OE2 GLU 51 (A)	Ionic	3.38	−2.4
	N 10	OD1 ASP 118 (A)	Ionic	2.69	−7.0
3T88	N 10	O PHE 162 (A)	H-donor	2.89	−5.2
	O 38	OH TYR 97 (A)	H-acceptor	2.68	−2.0