Browsing by Author "Lynda Golea"
Now showing 1 - 5 of 5
Results Per Page
Sort Options
Item Chemical constituents from Lotus pusillus Medik(2012-12-03) Lynda GoleaItem Phytochemical components and biological activities of Silene arenarioides Desf.(2017-02-24) Lynda GoleaIn this study, six known compounds 1–6 were isolated from the aerial parts of Silene arenarioides Desf. using different chromatographic methods. The structures of these compounds were identified as maltol glycoside (1), soyacerebroside I (2), chrysin (3), apigenin (4), quercetin (5) and stigmasterol glucoside (6). The compounds (1) and (2) are reported for the first time from this genus. The isolated compounds were determined using NMR techniques (1H NMR, 13C NMR, COSY, HSQC and HMBC) and mass spectroscopy (ESI-MS). The antibacterial and antioxidant activities of extracts and of compound (1) have been evaluated. The antioxidant activity was performed by DPPH radical scavenging method, which showed that methanol extract possesses a good antioxidant activity with value of IC50 = 8.064 ± 0.005 μg/mLItem Synthesis, characterization of some substituted Quinolines derivatives: DFT, computational, in silico ADME, molecular docking and biological activities(2022-12-13) Lynda GoleaIn the present work, an easy and conventional method has been adopted for the synthesis of novel quinoline alcohols in good yields. The structure of synthesized compounds was analysed by FTIR, 1 H, 13C NMR. The prepared compounds were evaluated for antibacterial activity against one Gram-positive bacteria, and two Gram-negative bacteria. The result showed moderate antimicrobial activities. Also, antioxidant capacities of the synthesized compounds were determined by using DPPH method. Using DFT-based structure optimization, the HOMO-LUMO energy gaps of compounds (5a-c) were calculated theoretically at B3LYP in conjunction with the base 6-311G (d, p). Moreover, molecular docking studies were executed for the newly synthesized compounds to propose their mechanism of action against the coronavirus-2 (SARS-CoV-2) Protease Inhibitor. Of all compounds, quinoline derivatives shows the strongest affinity to ligand-receptor (PDB ID: 6LU7). In silico ADME study was also performed to predict the pharmacokinetic profile which expressed good oral drug-like behaviorItem Synthesis, crystal structure, DFT calculations, Hirshfeld surface analysis and molecular docking studies of a new manganese complex(2022-11-10) Lynda GoleaMnII-based coordination compound [MnII(L)2(NO3)(H2O)3]NO3 (3) has been synthesized with Shiff’s base N2- benzylidenyl isonicotinic acid hydrazide (2) and (Mn(NO3)2⋅4H2O). The compound is new and has been fully characterized by FT-IR, UV–visible, 1H and 13C NMR spectroscopic techniques and single-crystal X-ray diffraction complemented with a quantum chemical study performed with DFT method. The compound crystallized in the monoclinic centrosymmetric P21/n space group. The crystal structure of (3) exhibits a nitrate anion and a non-centrosymmetric complex cation [MnII(L)2(NO3)(H2O)3]+. In the molecular packing, the different entities are held together through intermolecular strong, weak and non-conventional O/N/C–H⋯O hydrogen bonds, that found to be effective in stabilizing the three-dimensional network. Furthermore, the crystal structure of (3) contains interesting cyclic supramolecular homo and heterosynthons. Moreover, π–π stacking and Nlone-pair… C–H intermolecular electrostatic interactions play a crucial role in building a supramolecular layered network. To better understand the contribution of different intermolecular interactions to the supramolecular assembly, Hirshfeld surface analysis was performed. The obtained results indicate that the main contributions are attributed to O–H⋯O, N–H⋯O and C–H⋯O interactions which are the primary giver the stabilisation in the crystal. The theoretical achievements were found in a good relation with the experimental structural analysis. The HOMO and LUMO energies and molecular electrostatic potential surface were derived from the same basis and the natural population Mulliken charge distribution analysis showed the different electron donors which coordinate with manganese. In addition to that, the molecular docking for (2) and (3) investigation with the 2X22 enzyme involved in Mycobacterium tuberculosis H37Rv have been conducted in order to check the biological activity of the Schiff base and its complex.Item Synthesis, DFT, Molecular docking Analysis and Antibacterial, Antioxidant Activities of trisubstituted pyrazoles(2021) Lynda GoleaPyrazole and its derivatives are contemplated crucial compounds in heterocyclic chemistry which are also used extensively in organic synthesis. These cycles are known for their biological and pharmacological activities. The present investigation is in the interest of some synthesized derivatives containing the pyrazole moieties. (5-Hydroxy-3,5-dimethyl-4,5-dihydro-pyrazol-1-yl)- pyridin-4-yl-methanone (1) and Furan-2-yl-(5-hydroxy-3,5-dimethyl-4,5-dihydro-pyrazol-1-yl)- methanone (2) were synthesized by cyclocondensation of the 1,3-dicarbonyl with the hydrazine derivative with a simple and rapid approach to obtain substituted pyrazole. All structures of these compounds were elucidated by spectral (1H NMR and 13C NMR) analysis. The antibacterial activity of the synthesized compounds was screened against two Gram-positive and Gram-negative bacteria, and all of them displayed moderate activity. The radical scavenging activity of these compounds were evaluated using 1,1-diphenyl-2-picrylhydrazyl (DPPH), the synthetic compounds showed moderate antioxidant activities. In addition, the results obtained from antibacterial activity were further explained with the help of DFT and molecular orbital calculations with a basis set 6- 311+G (d, p). The synthesized compounds were docked with 6RKV enzymes with the use molecular docking tools and the docking results are explained all interactions amino acid residue of enzyme and compounds.