Allyl rhodanine azo dye derivatives: Potential antimicrobials target <scp>d</scp>‐alanyl carrier protein ligase and nucleoside diphosphate kinase

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152

A new Schiff base ligand named (E)‐2‐(((3‐aminophenyl)imino)methyl)phenol (HL) was prepared through condensation reaction of m‐phenylenediamine and 2‐hydroxybenzaldehyde in 1:1 molar ratio. The new ligand was characterized by elemental analysis and spectral techniques. The coordination behavior of a series of transition metal ions named Cr (III), Mn (II), Fe (III), Co (II), Ni (II), Cu (II), Zn (II) and Cd (II) with the newly prepared Schiff base ligand (HL) is reported. The nature of bonding and the stereochemistry of the complexes have been deduced from elemental analyses, IR, UV–Vis, 1H NMR, mass, electronic spectra, magnetic susceptibility and conductivity measurements and further their thermal stability was confirmed by thermogravimetric analysis (TG). From IR spectra, it was observed that the ligand is a neutral tridentate ligand coordinates to the metal ions through protonated phenolic oxygen, azomethine nitrogen and nitrogen atom of NH2 group. The existence, the number and the position of the water molecules was studied by thermal analysis. The molecular structures of the Schiff base ligand (HL) and its metal complexes were optimized theoretically and the quantum chemical parameters were calculated. The synthesized ligand and its complexes were screened for antimicrobial activities against bacterial species (Staphylococcus aureus and Bacillis subtilis, (gram positive bacteria)), (Salmonella SP., Escherichia coli and Pseudomonas aeruginosa, (gram negative bacteria)) and fungi (Aspergillus fumigatus and Candida albicans). The complexes were found to possess high biological activities against different organisms. Molecular docking was used to predict the efficiency of binding between Schiff base ligand (HL) and both receptors of Escherichia coli (3 T88) and Staphylococcus aureus (3Q8U). The receptor of Escherichia coli (3 T88) showed best interaction with Schiff base ligand (HL) compared to receptor of Staphylococcus aureu (3Q8U).

Section: Resultssupporting

confidence: 93%

Synthesis, characterization of Schiff base metal complexes and their biological investigation

El‐Sonbati

Mahmoud

Mohamed

et al. 2019

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152

“…In addition to the data proven that, the HL x ligands (Figure S1 (A) ) are efficient inhibitors of receptors of prostate cancer and breast cancer (1JNX) than tautomeric form (D) of ligands (HL x ). These results are found to be in good agreement with the similar results were obtained recently …”

Section: Resultssupporting

confidence: 93%

Polymer complexes. LXXVIII. Synthesis and characterization of supramolecular uranyl polymer complexes: Determination of the bond lengths of uranyl ion in polymer complexes

Diab

Nozha

El‐Sonbati

et al. 2019

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The UO2(II) polymer complexes (1–5) of azo dye ligands 5(4`‐derivatives phenylazo)‐8‐hydroxy‐7‐quinolinecarboxaldehyde (HLx) were prepared and characterized by elemental analysis, 1H NMR, IR spectra, thermal analysis and X‐ray diffraction analysis (XRD). The molecular geometrical structures and quantum chemical of the ligands (HLx) and their tautomeric forms (D and G) were calculated. Molecular docking between the HLx ligands and their tautomeric form with two receptors of the breast cancer (1JNX) and the prostate cancer (2Q7K) was discussed. From the histogram of the HOMO–LUMO energy gap (ΔE) and the estimated free energy of binding of the receptors of prostate cancer (2Q7K) and breast cancer (1JNX) for the ligands (HLx), it is observed that the ΔE values of the ligands (HLx) increases in the order HL2 < HL3 < HL4 < HL1 < HL5. The electronic structures and coordination were determined from a framework for the modeling of the formed polymer complexes. From the IR spectra of the polymer complexes, the symmetric stretching frequency υ3 values of UO22+ were used for the determination of the force constant (FU‐O (in 10−8 N/Ả)) and the bond length (RU‐O (Ả)) of the U–O bond by using Wilson, G. F. matrix method, McGlynn & Badger's formula and El‐Sonbati equations. The plot of the bond distance rU‐O (r1, r2, r3, and rt) vs. υ3 was showed straight lines with increase in the value of υ3 and decrease in rU‐O.

“…The enhanced antimicrobial activity of complexes relative to free ligand may be explained on the basis of Ovetone's concept and Tweedy's chelation theory whereby the polarity of central metal ion gets reduced because of partial sharing of its positive charge with the ligand on complexation which favors permeation of complexes through the lipid cell membrane inhibiting the activity of essential enzymes for microbial growth, their reproduction by blocking their active sites and interaction with DNA …”

Section: Decomposition Kineticssupporting

confidence: 85%

Synthesis, characterization, thermal, computational and biological activity studies of new potential bioactive diorganotin (IV) nitrosubstitutedhydroxamates‐A comparative study

Choudhary

Bhatt

Dash

et al. 2020

The new diorganotin (IV) complexes of composition [Me2SnCl(3,5‐(NO2)2C6H2(OH)CONHO)] (I) and [n‐Bu2SnCl(3,5‐(NO2)2C6H2(OH)CONHO)] (II) have been synthesized by the reactions of Me2SnCl2 and n‐Bu2SnCl2 with potassium 3,5‐dinitrosalicylhydroxamate [3,5‐(NO2)2C6H2(OH)CONHOK]‐ a ligand of biological significance bearing –NO2 and –OH substituents presumed to yield complexes with efficient bioactivity. The complexes have been characterized by elemental analyses, IR, 1H, 13C and 119Sn NMR and mass spectrometry in order to study the ligational behavior and probale geometry around tin as the ligand might show different bonding modes and geometry in complexes. The geometries of (I) and (II) have been computed using B3LYP/6–31 + G(d,p) set by DFT method and the vibrational frequencies, 1H and 13C NMR spectra compared with the experimental data. A comparison of computed bond lengths (C=O, C‐N, and N‐O) of (I) and (II) with that of free ligand, the Sn‐O bond lengths, bond angles coupled with 119Sn NMR and IR spectral data have suggested coordination through carbonyl and hydroxamic oxygens (O, O coordination) displaying five‐coordinate distorted trigonal‐bipyramidal geometry around tin. The thermal behavior of (I) and (II) has been studied by thermogravimetric techniques (TGA, DTG, DTA) and various kinetic parameters have been calculated. The electrochemical behavior of ligand, (I) and (II) studied by cyclic voltammetric technique has shown ligand centered redection. The HOMO‐LUMO energies and orbitals, global reactivity descriptors, various thermodynamic parameters and dipole moment (μ) have been computed to determin the molecular properties of complexes. The in vitro antimicrobial activity assay against bacteria and fungi by MIC method has indicated higher potency of (I) than (II). The in vitro cytotoxicity on human muscle rhabdomyosarcoma (RD) by MTT method and the antioxidant potential by DPPH free radical scavenging showed higher inhibitory effect of complexes than ligand.