Yazar "Al-Sawaff, Zaid H." seçeneğine göre listele

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    A Comparative Density Functional Theory Study of BMSF-BENZ Chemisorption on Zn12O12, Al12P12 Nanocages
    (Vasyl Stefanyk Precarpathian Natl Univ, 2022) Al-Sawaff, Zaid H.; Dalgic, Serap Senturk; Najim, Zaheda A.; Othman, Shatha S.; Kandemirli, Fatma
    The present study aims to investigate the potential and capability of Zinc-Oxide nanocage and aluminum phosphide nanocage to detect and adsorb ((4-Bromo-7-methoxy-1-(2-methoxyethyl)-5-{[3-(methylsulfonyl) phenyl]methyl}-2-[4-(propane-2-))yl) phenyl]-1H-1,3-benzothiazole) molecular. For this purpose, we selected seven stable locations for BMSF-BENZ to be adsorbed on the surface of these nanocages. All considered configurations are optimized using DFT theory at the 6-31G** basis set and B3LYP level of theory. Then from optimized structures, the Quantum theory of atom in the molecule (QTAIM), Reduced density gradient (RDG) Analysis, and Molecular Orbital Analysis (MO) were performed. The results showed that the reaction of BMSF-BENZ with the nanocages was highly exothermic, indicating the high chemical adsorption of the new complexes. The adsorption energies on the ZnO nanocage were higher than those of AlP for all the investigated active atoms in the drug complex, where the adsorption energies were (-28.20, -37.86, -27.36, -23.59, -30.30, -42.55, and -32.49) Kcal/mol, and (-17.03, -28.30, -15.45, -16.70, -18.22, -18.35, and -18.64) Kcal/mol for ZnO and Al-P nanocages respectively. Topology analyses such as QTAIM and NCl/RDG indicate that the interactions between the BMSF-BENZ drug and the surface of the ZnO nanocage are more substantial than those of the AlP nanocage. The results of the obtained charge, the total density of states (TDOS), and molecular orbital-boundary analysis confirm a characteristic orbital hybridization upon adsorption of BMSF-BENZ, indicating the potential application of AlP as a biochemical adsorbent for BMSF-BENZ. Nevertheless, ZnO nanocage could be a candidate for drug delivery applications.
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    A comparative DFT study on Al- and Si- doped single-wall carbon nanotubes (SWCNTs) for Ribavirin drug sensing and detection
    (Elsevier Sci Ltd, 2023) Dalgic, Serap Senturk; Al-Sawaff, Zaid H.; Dalgic, Seyfettin; Kandemirli, Fatma
    In this work, we have presented a comparative study on Ribavirin (RBV) drug sensing and detection on the pristine and functionalized single-wall carbon nanotubes (f-SWCNTs) by Density Functional Theory (DFT) method. The pristine and metal-doped zigzag (4,0) and (6,0) SWCNTs were first considered for the RBV adsorption. All the probable positions of RBV adsorption were investigated to find which one is energetically favourable. The topology analysis of the Quantum theory of atoms in a molecule (QTAIM) with non-covalent interactions (NCI-RDG), Frontier molecular orbitals (FMO), Density of states (DOS), and non-linear optical (NLO) analysis were carried out to understand the molecular structure, electrical, electronic and optical prop-erties of complexes. The charge analysis indicates that charge transfer is from the adsorbed RBV to the pristine and metal-doped (4,0) and (6,0) SWCNTs. The highest values of adsorption energies for Al-, Si-doped and pristine (4,0) SWCNTs were determined as-34.688,-87.999 and-10.382 kcal/mol, respectively, whereas corre-sponding values for metal-doped and pristine (6,0) SWCNTs are about-43.592,-20.661 and-12.414 kcal/mol, respectively. The results suggest that those bare and metal-doped (4,0) SWCNTs and (6,0) Si-SWCNTs can serve as promising sensors in practical applications to detect, recognize and carrier RBV drug for its medicinal drug delivery applications. Based on the NLO properties of (6,0) Si-SWCNTs and pristine (6,0) SWCNT (with an acceptable recovery time of 279s and first hyper polarizability value of & beta; = 229.25 x 10-30 cm5 esu- 1), those nanotubes may be possible candidates to be used as the optoelectronic sensor for RBV drug. The appropriate short length of nanotubes was obtained.
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    A DENSITY FUNCTIONAL THEORY (DFT) STUDY ON SILICON DOPED CARBON NANOTUBE Si-CNT AS A CARRIER FOR BMSF-BENZ DRUG USED FOR OSTEOPOROSIS DISEASE
    (Univ Nacl Colombia, Fac Sci, 2022) Al-Sawaff, Zaid H.; Dalgic, Serap Senturk; Kandemirli, Fatma
    This study aims to investigate the capability of Silicon-Doped Carbon Nanotube (Si-CNT) to detect and adsorb the BMSF-BENZ ((4-Bromo-7-methoxy-1-(2-methoxyethyl)-5-{ [3-(methylsulfonyl)phenyl] methyl} -2 -[ 4 (propane-2-))yl) phenyl ] -1H -1, 3-benzothiazole) molecular. For this purpose, we considered different configurations for adsorbing BMSF-BENZ drugs on the surface of the Si-CNT nanotube. All considered configurations are optimized using the density functional theory (DFT) at the 6-31G** basis set and B3LYP-B97D level of theory. Then from optimized structures, for each nanoparticle, we selected seven stable locations for the adsorption of BMSF-BENZ in (Br, N-8, N-9, N-58, O-35, O-41 and S) active atoms on the surface of the selected nanoparticle. The quantum theory of atoms in molecules (QTAIM), reduced density gradient (RDG) analysis, and molecular orbital (MO) analysis were also established. The calculated results indicate that the distance between nanotube and drug from the N8 site is lower than from all other locations sites for all investigated complexes, and adsorption of BMSF-BENZ from the N8 site is more favorable for the Si-CNT nanotube. The adsorption energy, hardness, softness, and fermi energy results reveal that the interaction of BMSF-BENZ with Si-CNT is a promising adsorbent for this drug as Adsorption energy Eads of BMSF-BENZ/Si-CNT complexes are (-13.08,-43.50,-17.90,-31.29,-25.57,-16.56, and-28.05) kcal/mol in the gas phase. As well, the appropriate and spontaneous interaction between the BMSF-BENZ drug and Si-CNT nanoparticle was confirmed by investigating the quantum chemical molecular descriptors and solvation Gibbs free of all atoms.