Copper(II) and Nickel(II) Complexes of Tridentate Hydrazide and Schiff Base Ligands Containing Phenyl and Naphthalyl Gro
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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 N. Noorussabah1 · Mukesh Choudhary1 · Neeladri Das2 · Bharti Mohan1 · Khushwant Singh2 · Raman K. Singh3 · Khursheed Ahmad1 · Shabbir Muhammad4 · Santosh Kumar5 Received: 14 March 2020 / Accepted: 21 May 2020 © Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract In the present study, we report the synthesis, characterization, molecular docking and theoretical studies of two new copper(II) [Cu2(L1)2(py)2]·H2O (1) and nickel(II) [Ni(L2)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) naphthalene2-ol (HL2), respectively. The H 2L1 and H L2 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. Keywords Metal complexes · Crystal structures · Molecular docking · LC-DFT · H-Pylori urease structure
1 Introduction
Electronic supplementary material The online version of this article (https://doi.org/10.1007/s10904-020-01610-w) contains supplementary material, which is available to authorized users. * Mukesh Choudhary [email protected] 1
Department of Chemistry, National Institute of Technology Patna, Patna, Bihar 800005, India
2
Department of Chemistry, Indian Institute of Technology Patna, Patna, Bihar 801106, India
3
Department of Chemistry, Jagdam College, Jai Prakash University, Chapra, Bihar 841301, India
4
Department of Physics, College of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia
5
Division of Chemical Engineering, Konkuk University, 120 Neungdong‑ro, Gwangjin‑gu, Seoul 05029, South Korea
The synthesis and study of tridentate Schiff base ligands in metal coordination sphere produces specific functionalities and exciting featur
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