Syntheses, characterizations, crystal structures and efficient NLO applications of new organic compounds bearing 2-methoxy-4-nitrobenzeneamine moiety and copper (II) complex of (E)-N'-(3, 5-dichloro-2-hydroxybenzylidene) benzohydrazide

Mohan, Bharti; Choudhary, Mukesh; Bharti, Sulakshna; Jana, Achintya; Das, Neeladri; Muhammad, Shabbir; Al‐Sehemi, Abdullah G.; Kumar, Sudhir

doi:10.1016/j.molstruc.2019.04.059

Cited by 36 publications

(11 citation statements)

References 69 publications

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“…The chemical reactivity and stability of the compounds is related to the contribution of frontier orbitals containing HOMO and LUMO location on different parts of the compounds [55] . Furthermore, the differences between the energies of the HOMO and LUMO show different parameters such as activity, stability and excitability.…”

Section: Resultsmentioning

confidence: 99%

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: Resultsmentioning

confidence: 99%

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%

“…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%

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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“…As can be seen from the DTG curves, the temperature corresponding to the peak of Fe 3 O 4 @GO was slightly higher and since its mass loss was obviously smaller than that of GO, it could be concluded that the thermal stability improved to some extent after being combined with iron. The DSC curves showed two exothermic peaks of GO and Fe 3 O 4 @GO at 189.1, 203.1 • C, respectively, which were in accord with the second phase of weight loss by TG (Mohan et al, 2019). Due to the evaporation of combined water, which was an endothermic process as depicted by the endothermic peak of DSC curve (Yi et al, 2017).…”

Section: Tg-dsc Analysismentioning

confidence: 59%

A Novel and High-Effective Biosynthesis Pathway of Hesperetin-7-O-Glucoside Based on the Construction of Immobilized Rhamnosidase Reaction Platform

Wan

Xia

Zhu

et al. 2020

Front. Bioeng. Biotechnol.

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Syntheses, characterizations, crystal structures and efficient NLO applications of new organic compounds bearing 2-methoxy-4-nitrobenzeneamine moiety and copper (II) complex of (E)-N'-(3, 5-dichloro-2-hydroxybenzylidene) benzohydrazide

Cited by 36 publications

References 69 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

A Novel and High-Effective Biosynthesis Pathway of Hesperetin-7-O-Glucoside Based on the Construction of Immobilized Rhamnosidase Reaction Platform

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