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6965629 
Journal Article 
Copper(II) and Nickel(II) Complexes of Tridentate Hydrazide and Schiff Base Ligands Containing Phenyl and Naphthalyl Groups: Synthesis, Structural, Molecular Docking and Density Functional Study 
Noorussabah, N; Choudhary, M; Das, N; Mohan, B; Singh, K; Singh, RK; Ahmad, K; Muhammad, S; Kumar, S; , 
2020 
Yes 
Journal of Inorganic and Organometallic Polymers and Materials
ISSN: 1574-1443
EISSN: 1574-1451 
SPRINGER 
DORDRECHT 
30 
11 
4426-4440 
English 
WOS:000535392600002 
In the present study, we report the synthesis, characterization, molecular docking and theoretical studies of two new copper(II) [Cu-2(L-1)(2)(py)(2)]center dot H2O (1) and nickel(II) [Ni(L-2)(2)] (2) coordination complexes, which are made through the coordination of (E)-N '-(5-bromo-2-hydroxybenzylidene) benzohydrazide (H2L1) and 1-((E)-(2-methoxyphenylimino) methyl) naphthalene-2-ol (HL2), respectively. The H2L1 and HL2 acts as deprotonated tridentate hydrazide and Schiff base ligands containing phenyl and naphthalyl groups, respectively. The molecular structure of (1) and (2) have been confirmed by single crystal X-ray diffraction studies and belongs to the monoclinic and triclinic system of the space group C2/c and P-1, respectively. The X-ray structural determination showed that the structure around Cu(II) was phenoxo-bridged distorted square pyramidal geometry for (1), while complex (2) display octahedral geometry around Ni(II). Binding affinity of (1) and (2) with the DNA generated from molecular docking was - 8.2 and - 9.2 kcal/mol, respectively, while H-pylori urease with binding affinity of - 9.3 and - 12.8 kcal/mol, respectively as predicted with Auto Dock Vina using DFT. The absorption and vibrational analysis of (1) and (2) have been carried out by the long-range corrected density functional theory (LC-DFT). The natural bonding orbital (NBO) analysis has been used to get insight into non-covalent interactions. From LC-DFT calculations, various parameters such as natural population analysis, atomic charges, and HOMO-LUMO energies have been obtained.