Coordination of new palladium (II) complexes with derived furopyran-3,4‑dione ligands: Synthesis, characterization, redox behaviour, DFT, antimicrobial activity, molecular docking and ADMET studies

Dechouk, Lamia Fahima; Bouchoucha, Afaf; Abdi, Yamina; Larbi, Karima Si; Bouzaheur, Amal; Terrachet-Bouaziz, Souhila

doi:10.1016/j.molstruc.2022.132611

Cited by 14 publications

(9 citation statements)

References 84 publications

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“…On the other hand, the lipophilicity of the studies compounds was evaluated by the calculation of the octanol‐water partition coefficient (LogP). All the predicted LogP values are in the acceptable range (−0.4 to 5.6) which is a good indicator of the metal complexes’ bioavailability as oral drugs [7,47] . In addition, the number of hydrogen bond donors (HBD<5) and the number of hydrogen bond acceptors (HBA<10) are acceptable for all the studied compounds.…”

Section: Introductionmentioning

confidence: 79%

“…All the predicted LogP values are in the acceptable range (À 0.4 to 5.6) which is a good indicator of the metal complexes' bioavailability as oral drugs. [7,47] In addition, the number of hydrogen bond donors (HBD < 5) and the number of hydrogen bond acceptors (HBA < 10) are acceptable for all the studied compounds.…”

Section: Drug-likeness Adme and Toxicitymentioning

confidence: 96%

“…The IR spectrum of metronidazole shows a band assigned to (C=N) at 1533 cm À 1 , which shifts to higher frequencies (1545-1552 cm À 1 ) for all complexes indicating the coordination of imidazole nitrogen atom. [45,46] In the far IR spectra of complexes, the weak non-ligand bands appeared at 459-531 cm À 1 regions can be assigned to (MÀ N) and (MÀ O) [7,41,47]. The presence of coordinated and hydrated water in the complexes [48,49] is indicated by a broad band in the region 3400 cm À 1 .…”

Section: Ir Spectra and Mode Of Bondingmentioning

confidence: 99%

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Synthesis, Characterization and Biological Properties of Mn (II) and Cu (II) Complexes with Sulfonamide and Imidazole Derivatives: Genotoxicity, ADME Profile, and Molecular Docking Studies**

Bouchoucha,

Amine Bourouai,

Si Larbi

et al. 2023

ChemistrySelect

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The synthesis, characterization, and comparative biological properties of manganese (II) and copper (II) complexes formed with two heterocyclic ligands used in the pharmaceutical field are reported. The characterization of the metal complexes involved elemental analysis, FAB mass spectroscopy, ESR, FTIR, UV‐Visible spectroscopy, and conductometry. The spectroscopic data allowed the determination of the coordination mode and the geometry of all the coordination compounds.

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Section: Introductionmentioning

confidence: 79%

Section: Drug-likeness Adme and Toxicitymentioning

confidence: 96%

Section: Ir Spectra and Mode Of Bondingmentioning

confidence: 99%

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Synthesis, Characterization and Biological Properties of Mn (II) and Cu (II) Complexes with Sulfonamide and Imidazole Derivatives: Genotoxicity, ADME Profile, and Molecular Docking Studies**

Bouchoucha,

Amine Bourouai,

Si Larbi

et al. 2023

ChemistrySelect

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“…Inhibition of bacterial TMK function blocks DNA biosynthesis and consequently leads to cell death [ 59 ]. To get more insights into the mechanism of action of VK3a and VK3b , we docked them into S. aureus thymidylate kinase (TMK), a nucleotide kinase for a bacterial DNA synthesis pathway and a valid target for the development of new antibacterial drugs [ 60 , 61 , 62 ]. The thymidine monophosphate site is deep and shares fewer common residues with human TMK, which makes it more druggable than the ATP binding site.…”

Section: Resultsmentioning

confidence: 99%

Promising Antibacterial and Antifungal Agents Based on Thiolated Vitamin K3 Analogs: Synthesis, Bioevaluation, Molecular Docking

et al. 2022

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In the present study, we designed and synthesized thiolated VK3 analogs (VK3a–g) along with an extensive antimicrobial study. After the evaluation of the antibacterial and antifungal activity against various bacterial and fungal strains, we presented an initial structure–activity relationship study on these VK3 analogs. In particular, four thiolated VK3 analogs exhibited superior biological potency against some Gram-positive bacterial strains, including Staphylococcus aureus (ATCC® 29213) and Enterococcus faecalis (ATCC® 29212). Next, all thiolated VK3 analogs were evaluated for their potential of cell growth inhibition on the NCI-60 cancer cell lines panel. This screening underlined that the thiolated VK3 analogs have no visible cytotoxicity on different cancer cell lines. The selected two thiolated VK3 analogs (VK3a and VK3b), having minimal hemolytic activity, which also have the lowest MIC values on S. aureus and E. faecalis, were further evaluated for their inhibition capacities on biofilm formation after evaluating their potential in vitro antimicrobial activity against each of the 20 clinically obtained resistant strains of Staphylococcus aureus. VK3b showed excellent antimicrobial activity against clinically resistant S. aureus isolates. Furthermore, the tested molecules showed nearly two log10 reduction in the viable cell count at six hours according to the time kill curve studies. Although these molecules decreased biofilm attachment about 50%, when sub-MIC concentrations were used these molecules increased the percentage of biofilm formation. The molecular docking of VK3a and VK3b in S. aureus thymidylate kinase was conducted in order to predict their molecular interactions. VK3a and VK3b exhibited excellent lead-likeness properties and pharmacokinetic profiles that qualify them for further optimization and development. In conclusion, since investigating efficient novel antimicrobial molecules is quite difficult, these studies are of high importance, especially in the present era of antimicrobial resistance.

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“…Palladium organometallic complexes are widely employed in bioinorganic chemistry 40 , 41 . Organopalladium tools are good inactivators of the world’s best-characterized, ubiquitous, and adaptable organism, Escherichia coli 42 , 43 .…”

Section: Introductionmentioning

confidence: 99%

AIEgen orthopalladated hybrid polymers for efficient inactivation of the total coliforms in urban wastewater

Sessa,

Diana,

Gentile

et al. 2023

Sci Rep

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Monitorable AIE polymers with a bioactive pattern are employed in advanced biomedical applications such as functional coatings, theranostic probes, and implants. After the global COVID-19 pandemic, interest in developing surfaces with superior antimicrobial, antiproliferative, and antiviral activities dramatically increased. Many formulations for biocide surfaces are based on hybrid organic/inorganic materials. Palladium (II) complexes display relevant activity against common bacteria, even higher when compared to their uncoordinated ligands. This article reports the design and synthesis of two series of orthopalladated polymers obtained by grafting a cyclopalladated fragment on two different O, N chelating Schiff base polymers. Different grafting percentages were examined and compared for each organic polymer. The fluorescence emission in the solid state was explored on organic matrixes and grafted polymers. DFT analysis provided a rationale for the role of the coordination core. The antibacterial response of the two series of hybrid polymers was tested against the total coliform group of untreated urban wastewater, revealing excellent inactivation ability.

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Coordination of new palladium (II) complexes with derived furopyran-3,4‑dione ligands: Synthesis, characterization, redox behaviour, DFT, antimicrobial activity, molecular docking and ADMET studies

Cited by 14 publications

References 84 publications

Synthesis, Characterization and Biological Properties of Mn (II) and Cu (II) Complexes with Sulfonamide and Imidazole Derivatives: Genotoxicity, ADME Profile, and Molecular Docking Studies**

Synthesis, Characterization and Biological Properties of Mn (II) and Cu (II) Complexes with Sulfonamide and Imidazole Derivatives: Genotoxicity, ADME Profile, and Molecular Docking Studies**

Promising Antibacterial and Antifungal Agents Based on Thiolated Vitamin K3 Analogs: Synthesis, Bioevaluation, Molecular Docking

AIEgen orthopalladated hybrid polymers for efficient inactivation of the total coliforms in urban wastewater

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