Synthesis, structural analysis, Hirshfeld surface, spectroscopic characterization and,  in vitro , antioxidant activity of a novel organic cyclohexaphosphate

Fezai, Ramzi; Mezni, Ali; Rzaigui, M.

doi:10.1016/j.molstruc.2017.10.031

Cited by 6 publications

(2 citation statements)

References 30 publications

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“…The DTG curves of the ligands showed that the melting temperatures for HL 1 and HL 2 were 149 and 125 °C, respectively. The assignments of the decomposition processes and products are similar to those of other reported studies …”

Section: Resultssupporting

confidence: 85%

Synthesis, characterization, molecular docking, biological activity and density functional theory studies of novel 1,4‐naphthoquinone derivatives and Pd(II), Ni(II) and Co(II) complexes

Ekennia

Osowole

Onwudiwe

et al. 2018

Applied Organom Chemis

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Two novel heterocyclic ligands, 2-[(5-fluoro-1,3-benzothiazol-2-yl)amino]naphthalene-1,4-dione (HL 1 ) and 2-[(5-methyl-1,3-benzothiazol-2-yl)amino]naphthalene-1,4-dione (HL 2 ), and their Pd(II), Ni(II) and Co(II) complexes were prepared and characterized using 1 H NMR, 13 C NMR, infrared and UV-visible spectroscopic techniques, elemental analysis, magnetic susceptibility, thermogravimetry and molar conductance measurements. The infrared spectral data showed that the chelation behaviours of the ligands towards the transition metal ions were through one of the carbonyl oxygen and deprotonated nitrogen atom of the secondary amine group. Molar conductance results confirmed that the complexes are non-electrolytes in dimethylsulfoxide. The geometries of the complexes were deduced from magnetic susceptibility and UV-visible spectroscopic results. Second-order perturbation analysis using density functional theory calculation revealed a stronger intermolecular charge transfer between ligand and metal ion in [NiL 1 (H 2 O) 2 (CH 3 COO-)] and CoL 1 compared to the other complexes. The in vitro antibacterial activity of the compounds against some clinically isolated bacteria strains showed varied activities. [NiL 1 (H 2 O) 2 (CH 3 COO-)] exhibited the best antibacterial results with a minimum inhibitory concentration of 50 μg mL −1 . The molecular interactions of the compounds with various drug targets of some bacterial organisms were established in a bid to predict the possible mode of antibacterial action of the compounds. The ferrous ion chelating ability of the

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Section: Resultssupporting

confidence: 85%

Synthesis, characterization, molecular docking, biological activity and density functional theory studies of novel 1,4‐naphthoquinone derivatives and Pd(II), Ni(II) and Co(II) complexes

Ekennia

Osowole

Onwudiwe

et al. 2018

Applied Organom Chemis

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“…Readings were taken at 515 nm via microtiter plate reader (BioTek Elx800). DPPH free radical scavenging percentage was identified for each concentration and log IC 50 values were calculated for all extracts (Fezai, Mezni & Rzaigui, 2018; Zhu et al, 2018).…”

Section: Methodsmentioning

confidence: 99%

Solvent polarity mediates phytochemical yield and antioxidant capacity of Isatis tinctoria

Wakeel

Jan

Ullah

et al. 2019

PeerJ

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Secondary metabolites have been extensively used in the treatment of various health problems. The role of solvent polarity on the phytochemical isolation and antioxidant capacity of Isatis tinctoria (woad) is elusive. In the present study, 14 solvents with different polarity were used in the extraction and total phenolic and flavonoid content (TPC and TFC) investigation. Ferricyanide, phosphomolybdenum, and 2,2-diphenyl-1-picrylhydrazyl (DPPH) methods were used to calculate and compare the antioxidant/free radical scavenging capacity. Our results showed that solvent polarity greatly affects TPC and TFC yield, which is mainly increasing with increasing solvent polarity index and suddenly decreasing at very high polarity. The comparative results showed that TPC is directly correlated with reducing power, antioxidant, and free radical scavenging capacity. Taken together, we conclude that different woad plant parts contain different level of secondary metabolites with a specific polarity that requires a particular solvent with an appropriate polarity index for the extraction. The identification of these biologically active crude extracts and fractions are very important for the basic biological sciences, pharmaceutical applications, and future research for HPLC based active compounds isolation.

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Examining the reaction between antioxidant compounds and 2,2-diphenyl-1-picrylhydrazyl (DPPH) through a computational investigation

et al. 2018

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In this work, we present a computational investigation on the reactions between two well-known antioxidants (quercetin and morin) and 2,2-diphenyl-1-picrylhydrazyl (DPPH). A density functional theory (DFT) approach with the B3LYP functional and the 6-31G(d,p) basis set was used for the simulations. The structural and energetic parameters (Gibbs free-energy, ΔG, and Gibbs free-energy of activation, ΔG) were determined to provide information on the antioxidant activity as well as to evaluate the contributions of each hydroxyl group to the referred property. According to the results obtained, quercetin presented three hydroxyls as being thermodynamically spontaneous in the reaction with DPPH (4[Formula: see text]-ArOH, 3[Formula: see text]-ArOH, and 3-ArOH, with ΔG = -4.93 kcal/mol, -2.89 kcal/mol, and -1.87 kcal/mol, respectively) against only two in the case of morin (2[Formula: see text]-ArOH and 3-ArOH, with ΔG = -7.56 kcal/mol and -4.57 kcal/mol, respectively). Hence, quercetin was found to be a more efficient antioxidant, which is in agreement with different experimental and computational investigations of bond dissociation enthalpies (BDEs). However, the order of contribution of the OH groups of each compound to the antioxidant potential present some differences when compared to what was seen in the previous investigations, especially for morin. These findings are in contrast to what was observed in studies based on the determinations of BDEs. Therefore, experimental investigations on the hydrogen-atom transfer mechanism (HAT) for both compounds are encouraged in order to clarify these observations.

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Synthesis, structural analysis, Hirshfeld surface, spectroscopic characterization and, in vitro , antioxidant activity of a novel organic cyclohexaphosphate

Cited by 6 publications

References 30 publications

Synthesis, characterization, molecular docking, biological activity and density functional theory studies of novel 1,4‐naphthoquinone derivatives and Pd(II), Ni(II) and Co(II) complexes

Synthesis, characterization, molecular docking, biological activity and density functional theory studies of novel 1,4‐naphthoquinone derivatives and Pd(II), Ni(II) and Co(II) complexes

Solvent polarity mediates phytochemical yield and antioxidant capacity of Isatis tinctoria

Examining the reaction between antioxidant compounds and 2,2-diphenyl-1-picrylhydrazyl (DPPH) through a computational investigation

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