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    Crystal growth, morphological, mechanical, spectroscopic studies, optical properties, molecular docking, ADME/T, Hirshfeld surfaces analysis and theoretical calculations of hybrid organic-inorganic phosphate compound
    (Elsevier, 2024) Rafik, Abdellatif; Tuzun, Burak; Zouihri, Hafid; EL Ammari, Lahcen; Safi, Zaki S.; Wazzan, Nuha A.; Guedira, Taoufiq
    Molecular organic-inorganic single crystals of 4-carboxyanilinium dihydrogenphosphate [4-CADP] have been grown by the slow evaporation technique. The crystal structure was re-investigated by single-crystal X ray diffraction (SCXRD) analysis without signifiant differences from the previous study. 3D Hirshfeld surface and 2D fingerprint plot studies were performed to understand the intermolecular interactions of the 4-CADP crystal in graphical representation. Functional groups identification was studied with FT-IR spectroscopy. High trans-parency and a wide band gap of 5.44 eV were observed with UV-Vis spectroscopy. Geometrical structure of the 4-CADP compound was performed using the Density Function Theory (DFT) method at the B3LYP/3-21G and PBEPBE/3-21G levels of theory, along with the HF/3-21G basis set. The equilibrium geometry, highest occupied molecular orbitals (HOMO), lowest unoccupied molecular orbitals (LUMO), and molecular electrostatic potential map (MEP) were also calculated and presented. MEP a visual representation of the chemically active sites and comparative reactivity of atoms. Results revealed O-HMIDLINE HORIZONTAL ELLIPSISO and N-HMIDLINE HORIZONTAL ELLIPSISO contacts have the largest impact the Hirshfeld surface. The mechanical properties of the 4-CADP crystal were studied experimentally Vicker's microhardness technique, which revealed that the grown crystal belonged to the softer category. 4-CADP crystal void estimation reveals the mechanical strength and porosity of the material.Last, it was tried to compare the biological activities of the studied hybrid molecule against enzymes: the crystal structure of acetylcholinesterase (AChE) (PDB ID: 4M0E), the crystal structure of butyrylcholinesterase (BChE) (PDB ID: 5NN0), crystal structure of alpha-galactosidase (alpha-Gly) (PDB ID: 1T0O), crystal structure of human carbonic anhydrase I (hCA I) (PDB ID: 2CAB), and the crystal structure of human carbonic anhydrase II (hCA II) (PDB ID: 5AML). Afterwards, ADME/T analysis was performed to predict the effects of molecules on human metabolism.
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    Theoretical modeling and molecular level insights into the corrosion inhibition activity of 2-amino-1,3,4-thiadiazole and its 5-alkyl derivatives
    (ELSEVIER SCIENCE BV, 2016) Wazzan, Nuha A.; Obot, I. B.; Kaya, Savas
    Density functional theory (DFT) with two functionals, namely B3LYP and CAM-B3LYP with the 6-311 + +G(d,p) basis set was performed on six 2-amino-5-alkyl-1,3,4-thiadiazole derivatives (IC-2 to IC-13) used as corrosion inhibitors for steel in 1.0 M H2SO4 solution, along with the calculations on the parent compound 2-amino-1,3,4-thiadiazole (IC). The computations were carried out in non-protonated and protonated forms. The results obtained found a relationship between the molecular structures of the studied IC inhibitors and their experimental inhibition efficiencies. The order of the experimental inhibition efficiencies was matched with the order of a good number of the calculated global and local reactivity descriptors but with varying degrees of correlation. Supported by the Mulliken population analysis and natural population analysis, molecular electrostatic potential plots, and natural bond orbital analysis, the active sites in the inhibitors responsible for their adsorption on a steel surface have been predicted. Molecular dynamic simulations were further carried out on the protonated forms of IC-2 to IC-13 with an Fe (110) surface. Results obtained were in reasonable agreement with experimental data. (C) 2016 Elsevier B.V. All rights reserved.