Design, synthesis, spectral, antibacterial activities and quantum chemical calculations of new Cu (II) complexes of heterocyclic ligands

Sobhani, Shahin; Pordel, Mehdi; Beyramabadi, S. Ali

doi:10.1016/j.molstruc.2018.08.034

Cited by 23 publications

(5 citation statements)

References 34 publications

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“…Moreover, it seems that the characteristic explained above is very common in antibacterial and antimicrobial compounds. An in-depth review of the bibliography reveals that several antibacterial and antibiotic (commercial and potential pharmaceutical) compounds have the HOMO-LUMO orbitals located in different molecular regions [64][65][66][67][68][69][70][71][72]. Thus, Compounds 2, 10, and 19, might be serious candidates for becoming pharmaceutical compounds.…”

Section: Drug-likeness Propertiesmentioning

confidence: 99%

Modelling the Anti-Methicillin-Resistant Staphylococcus Aureus (MRSA) Activity of Cannabinoids: A QSAR and Docking Study

2020

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Twenty-four cannabinoids active against MRSA SA1199B and XU212 were optimized at WB97XD/6-31G(d,p), and several molecular descriptors were obtained. Using a multiple linear regression method, several mathematical models with statistical significance were obtained. The robustness of the models was validated, employing the leave-one-out cross-validation and Y-scrambling methods. The entire data set was docked against penicillin-binding protein, iso-tyrosyl tRNA synthetase, and DNA gyrase. The most active cannabinoids had high affinity to penicillin-binding protein (PBP), whereas the least active compounds had low affinities for all of the targets. Among the cannabinoid compounds, Cannabinoid 2 was highlighted due to its suitable combination of both antimicrobial activity and higher scoring values against the selected target; therefore, its docking performance was compared to that of oxacillin, a commercial PBP inhibitor. The 2D figures reveal that both compounds hit the protein in the active site with a similar type of molecular interaction, where the hydroxyl groups in the aromatic ring of cannabinoids play a pivotal role in the biological activity. These results provide some evidence that the anti-Staphylococcus aureus activity of these cannabinoids may be related to the inhibition of the PBP protein; besides, the robustness of the models along with the docking and Quantitative Structure–Activity Relationship (QSAR) results allow the proposal of three new compounds; the predicted activity combined with the scoring values against PBP should encourage future synthesis and experimental testing.

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Section: Drug-likeness Propertiesmentioning

confidence: 99%

Modelling the Anti-Methicillin-Resistant Staphylococcus Aureus (MRSA) Activity of Cannabinoids: A QSAR and Docking Study

2020

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“…As shown in Fig. 3 A the band at 1155.16 cm −1 (the COC bridge asymmetric stretching) represented both the chitosan and oxadiazole cyclic group of herniarin [ [16] , [17] , [18] ]. Also, the O–H and C O stretching vibrations of the carboxyl group are appeared at 3431.09 and 1728.04 cm −1 wavenumbers, respectively [ 19 , 20 ].…”

Section: Resultsmentioning

confidence: 99%

The antioxidant, anti-angiogenic, and anticancer impact of chitosan-coated herniarin-graphene oxide nanoparticles (CHG-NPs)

Jasim,

Homayouni Tabrizi,

Darabi

et al. 2023

Heliyon

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“…Such complex gives hope for finding new antimicrobial agents for controlling these infectious agents, especially in hospital environment. [53][54][55]…”

Section: Microbiologymentioning

confidence: 99%

Synthesis and Antimicrobial Activities of Salicylaldehyde Schiff Base-Cu(II) Complex and Its Catalytic Activity in N-Arylation Reactions

Majdi-Nasab,

Heidarizadeh,

Motamedi

2023

ChChT

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Salicylaldehyde Schiff base-Cu complex (1:1 [M:L] chelate) was synthesized using salicylaldehyde, urea, and CuCl2. Its catalytic activity was then assessed in N-arylation of aromatic amines (1H-indole, 1H- pyrazole, 1H-imidazole, 1H-benzo[d][1,2,3]triazole, and aniline) with aryl halides. This reaction does not need aryl boronic acids as the active aryl source or palladium-based catalyst. Cu is cheaper than many other catalysts, and required ligands usually having quite simple structure and being inexpensive. On the other hand, with a proper ligand selection we can have a modified solubility, reactivity, and reaction efficiency. The structure and composition of this novel complex were approved by FT-IR, UV-Vis, atomic absorption spectroscopy, elemental analysis, and TGA/DTA. Investigating the antibacterial activity of the Cu complex suggests a significant antibacterial activity against standard species Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, and Bacillus subtilis.

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Design, synthesis, spectral, antibacterial activities and quantum chemical calculations of new Cu (II) complexes of heterocyclic ligands

Cited by 23 publications

References 34 publications

Modelling the Anti-Methicillin-Resistant Staphylococcus Aureus (MRSA) Activity of Cannabinoids: A QSAR and Docking Study

Modelling the Anti-Methicillin-Resistant Staphylococcus Aureus (MRSA) Activity of Cannabinoids: A QSAR and Docking Study

The antioxidant, anti-angiogenic, and anticancer impact of chitosan-coated herniarin-graphene oxide nanoparticles (CHG-NPs)

Synthesis and Antimicrobial Activities of Salicylaldehyde Schiff Base-Cu(II) Complex and Its Catalytic Activity in N-Arylation Reactions

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