Synthesis, characterizations, crystal structures, and theoretical studies of copper(II) and nickel(II) coordination complexes

Mohan, Bharti; Choudhary, Mukesh; Muhammad, Shabbir; Das, Neeladri; Singh, Khushwant; Jana, Achintya; Bharti, Sulakshna; Algarni, H.; Al‐Sehemi, Abdullah G.; Kumar, Santosh

doi:10.1080/00958972.2020.1761961

Cited by 18 publications

(17 citation statements)

References 56 publications

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“…Inhibition of these isoenzymes is certainly one major cause of pharmacokinetics-related drug-drug interactions. Similar observations were found in our previous work on copper(II) complexes [69] .…”

Section: Resultssupporting

confidence: 92%

Synthesis, crystal structure, computational study and anti-virus effect of mixed ligand copper (II) complex with ONS donor Schiff base and 1, 10-phenanthroline

Mohan

Choudhary

2021

Journal of Molecular Structure

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This work deals with the synthesis, crystal structure, computational study and antiviral potential of mixed ligand copper(II) complex [Cu(L)(phen)]( 1 ), (where, H 2 L = ( Z )- N ’-(( E )-2-hydroxy-3,5-diiodobenzylidene)- N,N- dimethylcarbamohydrazonothioic acid, phen = 1,10-phenanthroline). The Schiff base ligand (H 2 L) is coordinated with Cu(II) ion in O, N, S-tridentate mode. The copper complex ( 1 ) crystallized in the monoclinic system of the space group P21/c with eight molecules in the unit cell and reveals a square pyramidal geometry. Furthermore, we also perform quantum chemical calculations to get insights into the structure-property relationship and functional properties of ligand (H 2 L) and its copper (II) complex [Cu(L)(phen)]( 1 ). Complex [Cu(L)(phen)]( 1 ) was also virtually designed in-silico evaluation by Swiss-ADME. Additionally, inspiring by recent developments to find a potential inhibitor for the COVID-19 virus, we have also performed molecular docking study of ligand and its copper complex ( 1 ) to see if our compounds shows an affinity for the main protease (M pro ) of COVID-19 spike protein (PDB ID: 7C8U ). Interestingly, the results are found quite encouraging where the binding affinity and inhibition constant were found to be -7.14 kcal/mol and 5.82 μM for ligand (H 2 L) and -6.18 kcal/mol and 0.76 μM for complex [Cu(L)(phen)]( 1 ) with M pro protein. This binding affinity is reasonably well as compared to recently known antiviral drugs. For instance, the binding affinity of ligand and complex was found to be better than docking results of chloroquine (-6.293 kcal/mol), hydroxychloroquine (-5.573 kcal/mol) and remdesivir (-6.352 kcal/mol) with M pro protein. The present study may offer the technological solutions and potential inhibition to the COVID-19 virus in the ongoing and future challenges of the global community. In the framework of synthesis and characterization of mixed ligand copper (II) complex; the major conclusions can be drawn as follow:

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Section: Resultssupporting

confidence: 92%

Synthesis, crystal structure, computational study and anti-virus effect of mixed ligand copper (II) complex with ONS donor Schiff base and 1, 10-phenanthroline

Mohan

Choudhary

2021

Journal of Molecular Structure

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“…Coordination complexes with NLO response properties have attracted increasing attention as potential molecular building block materials for optical communications and optical data processing [5–8] . There are several reports about metal (II) complexes highlighting the NLO properties, which also possess the advantages of organic and metallic properties [9–12] . On the other hand, the world is currently fighting a COVID‐19 pandemic.…”

Section: Introductionmentioning

confidence: 99%

“…[5][6][7][8] There are several reports about metal (II) complexes highlighting the NLO properties, which also possess the advantages of organic and metallic properties. [9][10][11][12] On the other hand, the world is currently fighting a COVID-19 pandemic. In late 2019, novel pneumonia caused by an unknown pathogen emerged in the city of Wuhan, central China.…”

Section: Introductionmentioning

confidence: 99%

“…[24][25][26] Recently, our lab has synthesized several novel metal complexes possing good optoelectronic properties. [10][11][12] Unlike the previous several studies, we have synthesized a novel copper (II) complex [Cu(phen) 3 ]. (ClO 4 ) 2 .HL.…”

Section: Introductionmentioning

confidence: 99%

“…They can form metal complexes with Fe(II), Ni(II), Zn(II) and Cu(II) ions as an inhibitor for COVID‐19 [24–26] . Recently, our lab has synthesized several novel metal complexes possing good optoelectronic properties [10–12] . Unlike the previous several studies, we have synthesized a novel copper (II) complex [Cu(phen) 3 ].…”

Section: Introductionmentioning

confidence: 99%

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Synthesis of Copper(II) Coordination Complex, Its Molecular Docking and Computational Exploration for Novel Functional Properties: A Dual Approach

et al. 2021

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The present investigation uses a dual approach to study the copper (II) complex [Cu(phen) 3 ]. (ClO 4) 2 .HL.CH 3 CN (1) and its cationic complex-[Cu(II)(phen) 3 ] 2 + (1 a), where, HL = 4-Bromo-2((Z)-(naphthalene-4-ylimino)methyl)phenol, phen = 1,10-phenanthroline. The complex (1) crystallized in the triclinic system of the space group P-1 with two molecules in the unit cell and reveals a distorted octahedral geometry. Inspiring by recent developments to find a potential inhibitor for the COVID-19 virus, we have also performed molecular docking study of [Cu(phen) 3 ] + 2 to see if our novel complex shows an affinity for the main protease (M pro) of COVID-19 spike protein. Interestingly, the results are found quite encouraging where the binding affinity and inhibition constant were found to be À 8.400 kcal/mol and 0.661 μM, respectively, for the bestdocked confirmation of [Cu(II)(Phen) 3 ] + 2 complex with M pro protein. This binding affinity is reasonably well as compared to recently known antiviral drugs. For instance, the binding affinity of [Cu(II)(Phen) 3 ] + 2 complex is found to be better than recently docking results of chloroquine (À 6.293 kcal/mol), hydroxychloroquine (À 5.573 kcal/mol) and remdesivir (À 6.352 kcal/mol) with M pro protein. Thus, we believe the broad-spectrum functional properties of our complex will provoke not only the interest of material chemists in materials designing but also incite the drug designing community.

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Two ionic oxo‐vanadate and dioxo‐molybdate complexes of dinitro‐aroylhydrazone derivative: Effective catalysts for epoxidation reactions, biological activity, ctDNA binding, density functional theory, andin silicoinvestigations

Adam

Shaaban

El‐Metwaly

2022

Applied Organom Chemis

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To meet the ecological demand for synthesis of ecofriendly metalated organic compounds, two new green dinitro‐aroylhydrazone derivatives (HLZNa) were used for the synthesis of vanadate(IV) and cis‐molybdate(VI) complexes (VOLZNa and MoO2LZNa). The N,O‐bidentate ligand and its M‐pincer chelates were characterized using various spectroscopic tools. Infrared spectra exhibited a high shift of the CH=N band with the disappearance of the O–H band of HLZNa after its coordination with V4+ and Mo6+ in VOLZNa and MoO2LZNa, respectively. 1H NMR spectra supported this observation for HLZNa compared with that of MoO2LZNa for the spectral signal of CH=N and O–H groups. In the UV–Vis. spectra, VOLZNa showed an additional spectral band at 741 nm for the d → d transition, which accomplished such complexation. Catalytically, VOLZNa exhibited slightly more catalytic action, with 92% yield after 2 h, compared with the MoO2LZNa catalyst (4 h with 92% yield) in the oxygenation of 1,2‐cyclooctene, that is, the epoxidation, at 90 °C. A strong reversible electrochemical behavior of VOLZNa (V4+/V5+redox couple) enhanced the catalytic action of VOLZNa over MoO2LZNa, which is supported by spectroscopic analysis. The biological behavior of HLZNa, VOLZNa, and MoO2LZNa was examined through their binding ability to ctDNA via UV–Vis. spectroscopy and hydrodynamic measurements. Spectroscopically, the derived binding constant of VOLZNa and MoO2LZNa (Kb = 4.45 and 5.01 × 108 mol−1 dm3, respectively) was higher than that of the free ligand (HLZNa, 2.88 × 108 mol−1 dm3), which is attributed to their reactivity toward ctDNA. Also, the Gibbs free energy values ( ∆Gb≠) for such an interaction illustrated their high potential against ctDNA over their ligand (−31.14, −32.22, and −32.52 kJ/mol for HLZNa, VOLZNa, and MoO2LZNa, respectively). The metal ions (V4+ and Mo6+) in VOLZNa and MoO2LZNa, respectively, improved their antioxidant, antimicrobial, and antitumor activities over the free ligand. The structures of the current compounds were further elucidated using the DFT/B3LYP method, which confirmed the mode of bonding depending on the distribution of the coordinating functional groups. Some physical parameters were estimated to evaluate the probability of these compounds' reactivity biologically and catalytically. The catalytic role of the MoO2LZNa complex was confirmed computationally. The in vitro obtains regarding the antimicrobial activity of the M‐chelates were tested using in silico approaches. The outcomes reflected the high conformity of VOLZNa as an effective antimicrobial reagent.

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Synthesis, characterizations, crystal structures, and theoretical studies of copper(II) and nickel(II) coordination complexes

Cited by 18 publications

References 56 publications

Synthesis, crystal structure, computational study and anti-virus effect of mixed ligand copper (II) complex with ONS donor Schiff base and 1, 10-phenanthroline

Synthesis, crystal structure, computational study and anti-virus effect of mixed ligand copper (II) complex with ONS donor Schiff base and 1, 10-phenanthroline

Synthesis of Copper(II) Coordination Complex, Its Molecular Docking and Computational Exploration for Novel Functional Properties: A Dual Approach

Two ionic oxo‐vanadate and dioxo‐molybdate complexes of dinitro‐aroylhydrazone derivative: Effective catalysts for epoxidation reactions, biological activity, ctDNA binding, density functional theory, andin silicoinvestigations

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