Growth, Single crystal investigation, Hirshfeld surface analysis, DFT studies, Molecular docking, Physico-chemical characterization and, in vitro, antioxidant activity of a novel hybrid complex

2021 ◽  
pp. 122319
Author(s):  
Yathreb Oueslati ◽  
Youness El Bakri ◽  
Arto Valkonen ◽  
Carlos J. Gómez García ◽  
El Hassane Anouar ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Single Crystal ◽  
Chemical Characterization ◽  
Hirshfeld Surface ◽  
Dft Studies ◽  
Physico Chemical ◽  
Hybrid Complex ◽  
In Vitro Antioxidant Activity

scholarly journals In Vitro Antioxidant Activity of Selected 4-Hydroxy-chromene-2-one Derivatives—SAR, QSAR and DFT Studies

2011 ◽  
Vol 12 (5) ◽  
pp. 2822-2841 ◽  
Author(s):  
Milan Mladenović ◽  
Mirjana Mihailović ◽  
Desanka Bogojević ◽  
Sanja Matić ◽  
Neda Nićiforović ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Dft Studies ◽  
In Vitro Antioxidant Activity

In silico molecular docking and in vitro antioxidant activity studies of novel α-aminophosphonates bearing 6-amino-1,3-dimethyl uracil

2020 ◽  
Vol 40 (2) ◽  
pp. 166-172 ◽  
Author(s):  
Rasool Shaik Nayab ◽  
Suresh Maddila ◽  
Murthy Potla Krishna ◽  
Salam J.J. Titinchi ◽  
Basha Shaik Thaslim ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
In Silico ◽  
In Silico Molecular Docking ◽  
In Vitro Antioxidant Activity

scholarly journals Synthesis, Single Crystal X-ray Structure, DFT Computations, Hirshfeld Surface Analysis and Molecular Docking Simulations on ({[(1E)-1-(1,3-Benzodioxol-5-yl)-3-(1H-imidazol-1-yl)propylidene]amino}oxy)(furan-2-yl)methanone: A New Antifungal Agent

Crystals ◽  
2019 ◽  
Vol 9 (1) ◽  
pp. 25 ◽  
Author(s):  
Reem I. Al-Wabli ◽  
Alwah R. Al-Ghamdi ◽  
S. V. Aswathy ◽  
Hazem A. Ghabbour ◽  
Mohamed H. Al-Agamy ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Single Crystal ◽  
Surface Analysis ◽  
Fungal Infections ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
High Morbidity ◽  
X Ray ◽  
Docking Simulations

The development of drug-resistance and high morbidity rates due to life-threatening fungal infections account for a major global health problem. A new antifungal imidazole-based oximino ester 5 has been prepared and characterized with the aid of different spectroscopic tools. Single crystal X-ray analysis doubtlessly identified the (E)-configuration of the imine fragment of the title compound. Compound 5, C18H15N3O5, was crystallized in the monoclinic, P21/c, a = 10.4067 (5) Å, b = 6.8534 (3) Å, c = 23.2437 (12) Å, β = 94.627 (2)°, V = 1652.37 (14) Å3, Z = 4. Spectral and electronic features of compound 5 have been thoroughly explored with the aid of density function theory (DFT) simulations and the data were compared with the experimental results. In addition, Hirshfeld surface analysis and molecular docking simulations were executed on the target compound. Molecular docking results are fairly consistent with the experimental in vitro antifungal potential of the oximino ester 5.

scholarly journals Physico-Chemical Parameters, Phenolic Profile, In Vitro Antioxidant Activity and Volatile Compounds of Ladastacho (Lavandula stoechas) from the Region of Saidona

Antioxidants ◽  
2019 ◽  
Vol 8 (4) ◽  
pp. 80 ◽  
Author(s):  
Ioannis Karabagias ◽  
Vassilios Karabagias ◽  
Kyriakos Riganakos
Keyword(s):  
Mass Spectrometry ◽  
Electrical Conductivity ◽  
Antioxidant Activity ◽  
Volatile Compounds ◽  
Chemical Parameters ◽  
Phenolic Profile ◽  
Lavandula Stoechas ◽  
Physico Chemical ◽  
In Vitro Antioxidant Activity

The aim of the present study was to characterize Lavandula stoechas (Ladastacho) from the region of Saidona by means of physico-chemical parameters, phenolic profile, in vitro antioxidant activity and volatile compounds. Physico-chemical parameters (pH, acidity, salinity, total dissolved solids, electrical conductivity and liquid resistivity) were determined using conventional methods. The phenolic profile was determined using high-performance liquid chromatography electrospray ionization mass spectrometry (HPLC/ESI-MS), whereas a quantitative determination was also accomplished using the total phenolics assay. In vitro antioxidant activity was determined using the 2,2-diphenyl-1-picryl-hydrazyl assay. Finally, volatile compounds were determined using headspace solid phase microextraction coupled to gas chromatography mass spectrometry (HS-SPME/GC-MS). The results showed that Lavandula stoechas aqueous extract had a slightly acidic pH, low salinity content and considerable electrochemical properties (electrical conductivity and liquid resistivity along with electric potential). In addition, aqueous fractions showed a significantly (p < 0.05) higher phenolic content and in vitro antioxidant activity, whereas phenolic compounds, such as caffeic acid, quercetin-O-glucoside, lutelin-O-glucuronide and rosmarinic acid, were identified. Finally, numerous volatile compounds were found to dominate the volatile pattern of this flowering plant, producing a strong, penetrating, cool and menthol-like odour.

scholarly journals In vitro and molecular docking and analysis of isoxazoline derivatives with DPPH

2020 ◽  
Vol 16 (11) ◽  
pp. 807-816
Author(s):  
C Geetha ◽  
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Protein Tyrosine Kinase ◽  
Hydroxylamine Hydrochloride ◽  
Amino Acid Residues ◽  
Docking Analysis ◽  
Hydrogen Bonding Interactions ◽  
Effective Inhibition ◽  
In Vitro Antioxidant Activity

A series of isoxazoline derivatives (4a-i) was synthesized from the reaction of 3-(4-fluorophenyl)-1-phenylprop-2-en-1-one derivatives (4a-i) and hydroxylamine hydrochloride in ethanol at reflux conditions. The compounds were confirmed by spectral (IR, 1H & 13C NMR) and elemental analysis. The compounds were screened for their in vitro antioxidant activity against DPPH. We show that compound #4i has potential antioxidant activity. The Molecular docking analysis of the compound with DPPH shows strong hydrogen bonding interactions with several amino acid residues of the protein tyrosine kinase enzyme structure (PDB ID: 2HCK) for effective inhibition.

In vitro antioxidant activity and tannin content of Echium italicum L.

Planta Medica ◽  
2010 ◽  
Vol 76 (12) ◽  
Author(s):  
N Niciforovic ◽  
S Solujic ◽  
V Mihailovic ◽  
D Pavlovic-Muratspahic
Keyword(s):  
Antioxidant Activity ◽  
Tannin Content ◽  
In Vitro Antioxidant Activity
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