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 9

Binding affinity of compounds against ribosyltransferase (code: 3GEY).

Docking 3GEY
Compound	Scoring energy (RMSD)	Involved amino acids	Type of interaction
Ligand	−4.5209 (1.9)	---	Solvent contact
Zr(IV) complex	−7.2857 (0.8)	Asp-A623	Side chain acceptor
V(IV) complex	−8.4417 (2.6)	Asn-A620	Side chain donor
Ru(III) complex	−8.4842 (2.8)	(His-B550 and Lys-A525) and Gln-B470	Arene-cation interaction and side chain donor
Cd(II) complex	−5.5194 (2.9)	Gln-B549, Asp-A623, His-B469 and His-B550	Side chain donor, side chain acceptor, backbone acceptor, and arene-cation interaction