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

Table 5

Energy values obtained in docking calculations of H₂L 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 41	O HIS 413 (A)	H-donor	3.07	−2.5
	N 14	NE2 HIS 290 (A)	H-acceptor	3.33	−2.3
	O 34	NH2 ARG 386 (A)	H-acceptor	3.01	−2.8
	O 36	NH2 ARG 261 (A)	H-acceptor	2.93	−1.4
	O 36	NE2 HIS 290 (A)	H-acceptor	2.99	−1.1
3HB5	N 41	OD1 ASN 152(X)	H-donor	2.83	−3.1
	N 42	O GLY 9(X)	H-donor	3.44	−0.7
	O 36	OG SER 142(X)	H-acceptor	2.87	−1.5
	6-ring	CD2 PHE 192(X)	Pi-H	3.75	−0.6
3Q8U	O 38	OE1 GLU 95 (A)	H-donor	2.90	−6.0
	N 42	OE2 GLU 51 (A)	H-donor	3.00	−2.0
	N 14	N THR 91 (A)	H-acceptor	3.54	−1.6
	O 34	NZ LYS 9 (A)	H-acceptor	3.58	−0.6
	O 34	NH2 ARG 102 (A)	H-acceptor	3.04	−2.9
	O 38	OE1 GLU 95 (A)	H-donor	2.90	−6.0
3T88	O 38	O PHE 162 (A)	H-donor	3.33	−0.6
	N 41	OD2 ASP 163 (A)	H-donor	3.11	−2.2
	N 14	OH TYR 97 (A)	H-acceptor	3.18	−1.2
	O 36	OH TYR 97 (A)	H-acceptor	3.38	−0.6