Synthesis, Characterization, PXRD Studies, Theoretical Calculation, and Antitumor Potency Studies of a Novel N,O-Multidentate Chelating Ligand and Its Zr(IV), V(IV), Ru(III), and Cd(II) Complexes

Table 10

Binding affinity of compounds against the breast cancer regulator NUDT5 (PDB code : 5NWH).

Docking: 5NWH
Compound	Scoring energy (RMSD)	Involved amino acids	Type of interaction
Ligand	−3.7471 (1.0)	Glu-166	Side chain acceptor
Zr (IV) complex	−9.2570 (2.7)	Glu-166, Glu-115, Ala-96, and (Arg-84, Arg-51, and Trp-28)	Side chain acceptor, backbone acceptor, and arene-cation interaction
V (IV) complex	−6.6536 (3.0)	Glu-166	Metal contact
Ru (III) complex	−3.2467 (2.9)	Arg-84	Side chain donor
Cd (II) complex	−10.2435 (2.5)	---	Solvent contact