Student Name: Asma Alzabin
Thesis Title: Anti‑angiogenic and cytotoxic evaluation of green‑synthesized Fe2ZnO4 nanoparticles against MCF‑7 cell line
Abstract: The use of plants for nanoparticle (NP) synthesis, grounded in green chemistry principles, is an environmentally friendly and economically viable approach. In the present study, the leaf extract of Elaeagnus angustifolia L. was used as a biosynthetic agent to generate bimetallic zinc oxide NPs. The present study investigated the effect of ZnO NPs on anti‑angiogenesis and cell migration. Various bimetallic NPs, including zinc‑iron oxide and nickel‑zinc oxide, underwent characterization through Fourier‑transform infrared spectroscopy and X‑ray Diffraction within the 25‑65 range. Confirmation of NP formation was determined by identifying the surface plasmon resonance peak. MTT assay was used to determine the cytotoxic properties of E. angustifolia L. extracts, ZnO NPs and associated metals in MCF‑7 breast cancer cells. The plant extract demonstrated antiproliferative effects at 200 µg/ml, whereas E. ang‑Fe 2 ZnO 4 NPs showed varying cytotoxic effects based on concentration. The rat aortic ring and cell migration assays illuminated anti‑angiogenic attributes, with the E. ang‑Fe 2 ZnO 4 NPs blocking blood vessel development entirely at 100 µg/ml, implying profound anti‑angiogenic efficacy. Therefore, E. ang‑Fe 2 ZnO 4 NPs may serve a role in antiangiogenic therapy.
Thesis Title: The Nurr1 ligand indole acetic acid hydrazide loaded onto ZnFe2O4 nanoparticles suppresses proinflammatory gene expressions in SimA9 microglial cells
Abstract: The nuclear receptor-related factor 1 (Nurr1), an orphan nuclear receptor in microglia, has been recognized as a major player in attenuating the transcription of the pro-inflammatory genes to maintain CNS homeostasis. In this study, we investigate Nurr1 trans-repression activity by targeting this receptor with one of the indole derivatives 3-Indole acetic acid hydrazide (IAAH) loaded onto zinc iron oxide (ZnFe2O4) NPs coated with PEG. XRD, SEM, FTIR, UV–Vis spectroscopy, and DLS were used to characterize the synthesized IAAH-NPs. The anti-inflammatory properties of IAAH-NPs on LPS-stimulated SimA9 microglia were assayed by measuring pro-inflammatory cytokine gene expressions and protein levels using RT-PCR and ELISA, respectively. As a result, IAAH-NPs showed an ability to suppress pro-inflammatory genes, including IL-6, IL-1β, and TNF-α in LPS-stimulated SimA9 via targeting Nurr1. The current study suggests that ZnFe2O4 NPs as a delivery system can increase the efficiency of cellular uptake and enhance the IAAH ability to inhibit the pro-inflammatory cytokines. Collectively, we demonstrate that IAAH-NPs is a potential modulator of Nurr1 that combines nanotechnology as a delivery system to suppress neuroinflammation in CNS which opens a window for possible ambitious neuroprotective therapeutic approaches to neuro disorders.
Student Name: Mountaser Bellah Ahmed Al Bashir
Thesis Title: Synthesis of Multiple N,N`-Bis(benzothiazole)oxamide-Zinc Complexes Spectral and Thermal Investigation of Their Structures, and Studies of Their Photophysical Properties
Abstract: A new compounds formulated as (nBu4N)2[M(6-R-benzothiazole oxamato)2] (3) (3a, M = Zn, R = H; 3b, M = Zn, R = Me; 3c, M = Zn, R = Cl; 3d, M = Zn, R = F; 3e, M = Zn, R = OEt; 3f, M = Cd, R = H; 3g, M = Cd, R = Me; 3h, M = Cd, R = Cl; 3i, M = Cd, R = F; 3j, M = Cd, R = OEt) have been successfully assembled based on N, N′-substituted benzothiazole oxamide ligands 2ae. The new compounds have been fully characterized by analytical and spectroscopic methods. Single-crystal X-ray diffractions reveal the distorted tetrahedral environment around the central Zn(II) in the crystal structure of compound 3a. Compound 3a exhibited significant stabilization through multiple interactions, particularly, the C–H···O, C–H···N and C–H···π intermolecular bonding interaction. Non-covalent intermolecular interactions present in the solid state and the usage of 2D fingerprint plots of 3a in Hirshfeld surface analysis were used to further XI explain the strengthening of the crystal lattice. A comprehensive analysis of the molecular orbitals (MOs) involved in electronic transitions observed in UV spectra, along with a conformational study of N,N′-substituted benzothiazole oxamato complexes, has been performed using the TD-DFT method with the def2-TZVP basis set. Experimental and theoretical investigations have attributed the bands in the UV-Vis spectrum to π → π* transitions, resulting from intramolecular charge transfer between the HOMO and LUMO. According to DFT calculations HOMO and LUMO are localized on the N,N′-substituted benzothiazole oxamato while the zinc or cadmium orbitals do not contribute to the HOMO nor LUMO. The thermogravimetric analysis data indicated that all complexes are thermostable up to 230 oC. Finally, luminescence properties of these new coordination complexes have been investigated as pure solid material or as DMSO solution.
Student Name: Sara Ahmad Mesayeb AlNaimat
Thesis Title:Synthesis of Multiple N,N`-Bis(benzothiazole)oxamide-Zinc Complexes Spectral and Thermal Investigation of Their Structures, and Studies of Their Photophysical Properties >
Abstract: A series of β-ketoiminato palladium(II) complexes [Pd(Arnacac)2] (4) ((b-ketoiminate = [Arnacnac]; Ar = 2-chlorolphenyl (a); 3-chlorophenyl (b); 4-chlorophenyl (c); 2,3-dichlorophenyl (d); 2,4-dichlorophenyl (e); 2,6-dichlorophenyl (f); 3,5-dichlorophenyl (g); 2,4,5-trichlorophenyl (h); 2,4,6-trichlorophenyl (i)) can synthesized by the reaction of enaminone ligands (3a-i) with [PdCl2(CH3CN)2] in a 2:1 molar ratio in the presence of two equivalents of tBuOK. The structures of 4a-f and 4i in the solid state were determined by single X-ray diffraction analysis. The crystal structure analysis confirming the square planar around Pd(II) set-up by the respective enaminon ligands. Chlorine⋯Chlorine contacts link the complexes in 4b and 4c to form chain structures. The inter chlorine distance is 3.239 and 3.279 Å for 4b and 4c, respectively, which is shorter than the sum of van der Waals radii along with an intermolecular C–H⋯Cl hold the molecules together in the crystal lattice. The crystal structure of compound 4e is stabilized by the C–H⋯Cl hydrogen bond and C–H⋯π intermolecular interactions. The C-H⋅⋅⋅Cl interactions in the packing of 4f keeps the molecules linked into 2D supramolecular chains propagating. Furthermore, the packing of compound 4i shows C-H⋅⋅⋅Cl interactions in 2D to form supramolecular chains with CH3⋅⋅⋅CH3 interaction. The most characteristic feature of 4b, 4c and 4e is that the ligand framework and crystal packing effects forces the C–H proton of the phenyl ring into the close proximity of the palladium centers, forming significant intermolecular C–H⋯Pd an agostic interactions, generating 1-D polymeric chain motifs. The C–H⋯Pd distances of 2.728, 2.754 and 2.766 Å and ∠C–H⋯Pd angles of 145.30, 148.89 and 140.57° in 4b, 4c and 4e respectively are well within the range of anagostic interactions. Complexes 4a-i have distinctive ILCT (π → π*) bands in their UV-Vis spectra, which have been confirmed by TD-DFT calculations. The Pd(II) orbitals contribute to the HOMO orbitals, according to DFT studies. The thermogravimetric investigation of the thermal decomposition behavior of 4a-i revealed that the complexes are thermally stable.
Student Name:Qabas Alkhatib
Thesis Title: TD-DFT Calculations of Vertical Electronic Excitation Energies for
BODIPY and non-BODIPY based Dye-Sensitized Solar Cells:
A Benchmark Study
Abstract: The vertical excitation energy of 26 sensitizers potentially used in DSSCs, 13 of which are based on BODIPY unit core and the rest 13 compounds and based on non-BODIPY dye sensitizers are benchmarked Time Dependent DFT (TD-DFT) method, using 36 different functionals, spanning seven different DFT rungs (or families): GGA, mGGA, GH-GGA, GH-mGGA, RSH-GGA, DH-GGA, and RSDH-GGA, combined with the def2-TZVP basis set. The impact of the solvent effect at many levels of investigation on the vertical excitation energy was taken into account by applying CPCM solvation model. The benchmark study was performed with comparing the computed TD-DFT results against the experimental data. It was found that all TD-DFT results for BODIPY compounds, except for the DH-GGA functionals, overestimate the excitation energies and provide MAE larger than 0.36 eV, which is higher than the typical errors for predicting vertical excitation energy using TD-DFT methods. The double hybrid (DH) functionals, especially DSD-BLYP and DSD-PBEP86, are found to be the best functiobnals that properly describe the excited state results with amean abolute error (MAE) of 0.11 and 0.08 eV, respectively.