Synthesis, Characterization, Pharmacological Screening, Molecular Docking, DFT, MESP, ADMET Studies of Transition Metal(II) Chelates of Bidentate Schiff Base Ligand

Self Cite

In the current research, we have reported the synthesis of eight new Co (II), Ni (II), Cu (II) and Zn (II) metal complexes from aldehyde derivatives and 3,5‐dichlorobenzohydrazide‐based hydrazone ligands (HL1HL2) in an effort to identify a combating agent for infectious ailments. Further, numerous physical and spectral studies were carried out to characterize the compounds and the spectral analysis indicates octahedral geometry around central metal ions in the complexes. The anti‐tuberculosis (TB) activity indicates that the complexes (3–10) are highly active for TB ailment and Zn (II) complex (10) has double efficacy to control the TB dysfunction with MIC value (0.006 ± 0.001 μmol/mL) in comparison with streptomycin (0.010 ± 0.001 μmol/mL) while complexes (6), (8), and (9) are comparably active (0.013 ± 0.001–0.014 ± 0.002 μmol/mL MIC) to inhibit the TB malformation. The antimicrobial investigation affirmed that zinc complex (10) has higher efficacy to control the microbial ailments with 0.0064–0.0129 μmol/mL MIC value. The anti‐inflammatory activity also revealed that the complexes (3–10) are highly active for inflammation and the Zn complex (10) has comparable IC50 value (7.58 ± 0.02 μM) with diclofenac sodium to hinder the inflammation diseases. Furthermore, the computational techniques such as molecular docking, density functional theory, molecular electrostatic potential and absorption, distribution, metabolism, excretion and toxicity studies were conducted against highly active ligand (2) and its complexes (7–10) which advocates that the biological activity of the hydrazone ligands was increased on complexation and the complex (10) has higher potency to control infectious ailments that behave as effective infection inhibitor without any toxic effects. Hence, the present research gives a new insight for in vivo investigation.

Section: Molecular Dockingmentioning

confidence: 80%

Inspecting the anti‐tuberculosis, antimicrobial, and anti‐inflammatory efficiency of newly synthesized Co (II), Ni (II), Cu (II) and Zn (II) complexes of hydrazone ligands: Characterization and computational studies

Kumar,

Devi,

Dubey

et al. 2023

Self Cite

“…Except for ligand, all four investigated compounds have MW greater than 500 g/mol, which can result in a decrease in absorption. The solubility of the compounds ranged from moderately to poorly soluble, which interfered with maintaining the concentration of the drug in circulation for its effective response 69 . The optimal range for lipophilicity is between −0.7 and +6.0, 70 and this condition is fulfilled by all the tested compounds.…”

Section: Resultsmentioning

confidence: 99%

“…The solubility of the compounds ranged from moderately to poorly soluble, which interfered with maintaining the concentration of the drug in circulation for its effective response. 69 The optimal range for lipophilicity is between À0.7 and +6.0, 70 and this condition is fulfilled by all the tested compounds. The fraction of sp 3 carbon atoms depicts the aliphatic degree of a molecule.…”

Section: Adme and Toxicity Predictionsmentioning

confidence: 84%

Spectroscopic studies, antimicrobial activity, and computational investigations of hydrazone ligands endowed metal chelates

Arora,

Devi,

Dubey

et al. 2023

Self Cite

Our current efforts are aimed to synthesize 16 complexes of Co (II), Ni (II), Cu (II), and Zn (II) metal ions from heterocyclic hydrazone ligands by condensation reaction of 2,6‐diacetylpyridine with hydrazide derivatives to find out combating agent against microorganism diseases. The synthesized compounds were precisely characterized by various physicochemical and spectroscopic techniques like FT‐IR, UV–Vis, 1H and 13C NMR, magnetic susceptibility, ESR, mass spectrometry, powder XRD, TGA, and SEM that suggested the octahedral geometry of the complexes coordinating via enolic oxygen atoms, azomethine nitrogen atom, pyridine ring nitrogen atom of the hydrazone ligands, and oxygen atom of water molecule. The thermal stability of the complexes was demonstrated by thermal analysis revealing two‐step decompositions leaving behind metal oxide as an end residue. By using serial dilution method, the compounds (1–20) were tested for in vitro antimicrobial activity against four bacterial and two fungal pathogens. Among all the synthesized compounds, complex 16 was most active against B. subtilis, whereas complexes 13, 14, and 15 were most efficient for C. albicans. Moreover, the biological efficacy of H2L3 (3) ligand and its (13–16) complexes were demonstrated by computational methods like molecular docking, MESP, DFT, and ADMET studies that highlight that complexes have more potency than the ligands and may be employed as effective drug for pathogen‐induced malformations.

“…The MIC values of bacterial and fungal strains shown by nickel complexes [Ni(C 32 H 30 Br 2 N 2 O 8 )], [Ni(C 32 H 28 Cl 4 N 2 O 8 )], [Ni(C 34 H 34 N 4 O 14 )] and [Ni(C 40 H 36 N 2 O 8 )] are 0.0634, 0.0162, 0.0320 and 0.0684 μmol/ml, respectively, against S. aureus bacterial strain; 0.0634, 0.0325, 0.0320 and 0.0684 μmol/ml, respectively, against B. subtilis bacterial strain; 0.0158, 0.0325, 0.0160 and 0.0684 μmol/ml, respectively, against E. coli bacterial strain; 0.0634, 0.0325, 0.0320 and 0.0684 μmol/ml, respectively, against P. aeruginosa bacterial strain; and 0.0317, 0.0162, 0.0320 and 0.0684 μmol/ml, respectively, against C. albicans bacterial strain 78,79 . The importance of this activity lies in the fact that these compounds could be used in the treatment of some common diseases caused by these microbes and some hospital acquired infections.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, characterization, antimicrobial and in vitro cytotoxic evaluation of trinuclear heterobimetallic complexes of Ni (II) derived by the reaction of [Ni(C₁₀H₁₀N₂)₂]Cl₂ with dialkyl/diaryl organometallic dichlorides

Pinki,

Chaudhary,

Mamta

2023

The newly designed trinuclear heterobimetallic complexes [Ni(L)2(M)2R4Cl2] were synthesized by using methanolic solution of mononuclear Ni (II) complex and various organometallic dichlorides (where L = 1,8‐diaminaphthalene [C10H10N2], M = Sn [IV], Si [IV], Ti [IV] and Zr [IV] and R = Ph, Me, C5H5, etc.). The synthesized complexes were characterized on the basis of physico‐chemical and spectral (FTIR, UV‐visible, 1H‐NMR, 13C‐NMR, 29Si‐NMR, 119Sn‐NMR, Mass, and PXRD) studies. IR spectroscopy confirmed the coordination of ‐NH2 group to the metal centre. PXRD patterns showed the crystalline nature of all the synthesized complexes. Among the synthesized complexes, mononuclear metal complex adopted square planar geometry, while trinuclear heterobimetallic complexes adopted distorted octahedral geometry. This geometry is also supported by DFT calculations. The in vitro antimicrobial effectiveness of these resulting compounds has been scrutinized against a number of bacterial strains (Pseudomonas aeruginosa, Escherichia coli, Bacillus subtilis, and Staphyloccocus aureus) by agar disc diffusion method and fungal strains (Candida albicans, Fusarium oxysporum and Aspergillus niger) by disc diffusion method, and promising results were attained. The in vitro cytotoxicity activity of the synthesized complexes has been scrutinized against human cervical cancer cells (HeLa) and human breast cancer cells (MCF‐7) using MTT assay and showed higher cytotoxicity than cis‐platin. Furthermore, their non‐toxic nature was confirmed when they tested against human normal keratinocyte cells (HaCaT). The results indicated better biological activity of heterobimetallic complexes than their monometallic complex.