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One of the approaches adopted, as the first treatment method, in previous pandemic viruses before the production of new vaccines or drugs, is to evaluate the effectiveness of existing drugs. Sometimes, it is known that the combination of drugs provides better treatment by increasing the activity of the drugs due to mutual interactions. In this work, we used quantum theory of atoms in molecules and density functional theory to examine the structure and activity relationship between Favipiravir (FPV), a potential antiviral drug for ribonucleic acid viruses, and an inhibitor of influenza virus, and Ibuprofen (IBP), a nonsteroidal anti-inflammatory drug. The drug-likeness evaluations of IBP horizontal ellipsis FPV were also performed. It was observed that FPV and IBP interact in several ways via hydrogen bonding (HB) leading to changes in the activities of the combined drug and IBP horizontal ellipsis FPV is predicted to be orally bioavailable. It was also found that the highest occupied molecular orbital (HOMO) is located on IBP and the lowest unoccupied molecular orbital (LUMO) is distributed over FPV. The biological activity of the combined drug system is increased because of the small HOMO-LUMO energy gap value, partially covalent and non-covalent HB interactions. Communicated by Ramaswamy H. Sarma

Heteroatom decorated C60 fullerenes have been extensively investigated as drug delivery vehicles and for the sensor applications. Henceforth, in the scope of this study, we examined the interaction between silicon doped C60 fullerene and Molnupiravir using density functional theory calculations. Stability assessments, reactivity parameters and structural properties were carried out by analyzing binding energies, frontier molecular orbitals and natural bond orbitals. Quantitative descriptions of atom-atom interactions were explained with quantum theory of atoms in molecules. The interactions were also monitored by examining the infrared spectrum and some diagnostic vibrational bands were identified. The results of calculations suggest that there are several interaction sites which silicon doped C60 & Molnupiravir system is quite stable and having moderate HOMO-LUMO gap energies for the purpose of possible sensor applications. The results of this study propose examples for the detection and the interaction of Molnupiravir with fullerene-based systems., Ege University Scientific Research Projects Coordination Unit [FHD-2021-22880], This study is dedicated to Professor Mustafa Senyel on the occasion of his retirement. Authors acknowledge FenCluster system of Ege University for the calculations. This study was supported by Ege University Scientific Research Projects Coordination Unit (Project Number: FHD-2021-22880).

WOS: 000381167800036, FT-IR and FT-Raman spectra of 1-butylpiperazine (1bpa) were experimentally recorded in the region of 4000-10 cm(-1) and 4000-100 cm(-1), respectively. The optimized geometric parameters, conformational equilibria, normal mode frequencies and corresponding vibrational assignments of lbpa (C8H18N2) are theoretically examined by means of B3LYP hybrid density functional theory (DFT) method together with 6-31++G(d,p) basis set. Also, reliable conformational investigation and vibrational assignments have been performed by the potential energy surface (PES) and potential energy distribution (PED) analysis, respectively. Calculations are made for four possible conformations. According to the experimental and theoretical data, density functional B3LYP method provides reliable results for predicting vibrational wavenumbers and equatorial-equatorial conformer is considered to be the most stable form of 1bpa

propiolactone (BPL) appears as an important element of many medicinal applications particularly in the production of vaccines. Since it also shows some carcinogenic properties, the controlled usage of BPL in every step of the production of new substances extra attention must be paid. In this work, based on the density functional theory (DFT), the adsorption properties of BPL between silicon/aluminum doped fullerenes were examined. The results of the investigations showed that aluminum doped fullerenes more strongly interacts with BPL and the water media as solvent strongly effects the charge mobility of the examined system leading different level of sensitivity to the presence of BPL of the examined fullerene cages. © 2020 Elsevier B.V., Ege Üniversitesi: FGA-2019-20390, Authors acknowledge Fencluster system of Ege University for the calculations. This work was supported by Ege University Scientific Research Projects Coordination Unit (Project Number: FGA-2019-20390)., Authors acknowledge Fencluster system of Ege University for the calculations. This work was supported by Ege University Scientific Research Projects Coordination Unit (Project Number: FGA-2019-20390 ).

Non-covalent attachment onto single-walled carbon nanotubes (SWCNTs) by protecting nanotubes' intrinsic properties has an important role in development of hybrid composite materials. Herein, we present non-covalent functionalization of SWCNTs with pyrene-containing novel polyester. the preparation of polyester involving electron deficient internal alkyne units was achieved by an esterification reaction between acetylene dicarboxylic acid and 1,4-butandiol. Subsequently, pyren-1-ylmethyl 3-azidopropanoate was incorporated into the polyester via the 1,3-dipolar cycloaddition reaction at a moderately low temperature in 1,4-dioxane yielding pyrene-pendant polyester (PE-Py). Finally, PE-Py was physically loaded on SWCNTs under mild conditions at ambient temperature. Characterization processes were thoroughly carried out by H-1 NMR, GPC, TGA, FT-IR and HR-TEM analyses for both polymer and modified-SWCNTs. in this work we report the first theoretical study of the physically adsorption of pyrene-pendant polyesters on SWCNTs using density functional theory (DFT) calculations to support experimental results. Our study is promising to combine both experimental and theoretical study on SWCNTs' functionalization. (C) 2020 Elsevier B.V. All rights reserved.

9th Nanoscience and Nanotechnology Conference (NANOTR) -- JUN 24-28, 2013 -- Erzurum, TURKEY, WOS: 000344380500041, Tin sulfide thin films were deposited onto glass substrates by chemical bath deposition. The effects of molar concentration of the complexing agent, tri-sodium citrate, on the structural, morphological, optical and electrical properties of the films were investigated. The films are characterized by X-ray diffraction, scanning electron microscopy, atomic force microscopy, optical absorption spectroscopy and Hall effect measurements. Polycrystalline film structure in orthorhombic phase was determined. Flower-like spherical grains are observed on the surface. While their average size increased from 345 nm to 750 nm when the tri-sodium citrate concentration was increased from 6.4 x 10(-3) M to 8.0 x 10(-3) M, the surface roughness varied in an opposite manner from approximately 120.18 nm to 29.36 nm. For these concentrations, optical band gap of the films decreased from 1.40 eV to 1.17 eV, whereas the Hall conductivity, mobility and carrier concentration of the films increased slightly from 5.91 x 10(-5) to 8.78 x 10(-5) (Omega cm)(-1), from 148 to 228 cm(2) V-1 s(-1) and from 1.73 x 10(12) to 3.59 x 10(12) cm(-1), respectively, Mehmet Akif Ersoy University Scientific Research Projects Coordination Unit [0120-NAP-10], This work was fully supported by the Mehmet Akif Ersoy University Scientific Research Projects Coordination Unit under the project number 0120-NAP-10. The authors would like to thank Dr. A. Cicek for reading this manuscript and Dr. R. Demir for helpful discussions.

WOS: 000300869800020, PubMed ID: 22225603, New metal halide complexes in the form of M(pp)(2)Cl-2 (where pp = 1-phenylpiperazine and M = Pd or Hg) have been prepared for the first time and their FT-IR and FT-Raman spectra are reported in the region of 4000-10 cm(-1) and 4000-50 cm(-1), respectively. The optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the present compounds are theoretically examined by means of B3LYP hybrid density functional theory (DFT) method together with Lanl2dz basis set. Furthermore, reliable vibrational assignments made on the basis of potential energy distribution (PED) were calculated and the thermodynamics functions, the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) of these compounds have been predicted. According to the results, theoretical values have been successfully compared against experimental data

WOS: 000261537800024, H-1 and F-19 MAS, C-13 and N-15 CP/MAS NMR and liquid phase NMR spectra of 4,4'-diaminooctafluorobiphenyl (DAOFB) have been reported for the first time. H-1, C-13 and N-15 NMR chemical shifts of DAOFB (C12H4F8N2) have been Calculated by means of the Hartree-Fock (HF) and Becke-3-Lee-Yang-Parr (B3LYP) density functional methods with 6-311++G(d,p) basis set. Comparison between the experimental and the theoretical results indicates that density functional B3LYP method is superior to the scaled HF approach for predicting NMR properties

International Conference on Computational and Experimental Science and Engineering (ICCESEN) -- OCT 25-29, 2014 -- Antalya, TURKEY, WOS: 000363011700062, Cadmium selenide thin films with different pH values (pH = 10, 11, 12 and 13) are produced on glass substrates at 50 degrees C for 3 h by chemical bath deposition technique. The structural, morphological and optical properties of the films are characterized by X-ray diffraction, scanning electron microscopy and optical absorption spectroscopy, respectively. The obtained films have hexagonal structure. The optical transparency of the films varies between 85% and 98% at wavelength of lambda = 550 nm. The scanning electron microscopy studies show that the film deposited at pH = 10 exhibits the formation of nanorods in the width range from 1.8 mu m to 10.9 mu m and length range from 20.0 mu m to 85.5 mu m. The optical properties of the films are determined by measuring transmittance and absorbance characteristics which are used to find the optical band gap energy, refractive index, extinction coefficient and real dielectric constant. The band gap width of the films increases from 1.70 eV to 2.30 eV with increasing pH values. The refractive index of the film at pH = 10 is found as 1.54.

WOS: 000339950600008, FT-IR and Raman spectra of 1-cyclopentylpiperazine (1cppp) have been experimentally examined in the region of 4000-200 cm(-1). The optimized geometric parameters, conformational equilibria, normal mode frequencies and corresponding vibrational assignments of 1cppp (C9H18N2) are theoretically examined by means of B3LYP hybrid density functional theory (DFT) method together with 6-31++G (d, p) basis set. On the basis of potential energy distribution (PED) reliable vibrational assignments have been made and the thermodynamics functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of 1cppp have been predicted. Calculations are employed for four different conformations in C-1 and C-s point groups of 1cppp in gas phase. Comparison between the experimental and theoretical results indicates that B3LYP method is able to provide satisfactory results for predicting vibrational frequencies and the structural parameters, vibrational frequencies and assignments. Furthermore, C-1 (equatorial-axial) point group has been found as the most stable conformer of 1cppp.

WOS: 000334411100011, Undoped ZnO and Al-doped zinc oxide (ZnO:Al) thin films with different Al concentrations were prepared onto Si (100) substrate by pulsed filtered cathodic vacuum arc deposition system at room temperature. The influence of doping on the structural and optical properties of thin films was investigated. The preferential (002) orientation was weakened by high aluminum doping in films. Raman measurement was performed for the doping effects in the ZnO. Atomic force microscopy images revealed that the surface of undoped ZnO film grown at RT was smoother than that of the Al-doped ZnO (ZnO:Al) films. The reflectance of all films was studied as a function of wavelength using UV-Vis-NIR spectrophotometer. Average total reflectance values of about 35 % in the wavelength range of 400-800 nm were obtained. Optical band gap of the films was determined using the reflectance spectra by means of Kubelka-Munk formula. From optical properties, the band gap energy was estimated for all films.

WOS: 000301913400016, PubMed ID: 22326380, FT-IR and FT-Raman spectra of 1-cyclobutylpiperazine (1cbpp) have been experimentally reported in the region of 4000-10 cm(-1) and 4000-50 cm(-1), respectively. The optimized geometric parameters, conformational equilibria, normal mode frequencies and corresponding vibrational assignments of 1cbpp (C8H16N2) are theoretically examined by means of B3LYP hybrid density functional theory (OFT) method together with 6-31++G(d,p) basis set. Furthermore, reliable vibrational assignments have been made on the basis of potential energy distribution (FED) and the thermodynamics functions, highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO) of 1cbpp have been predicted. Calculations are employed for four different conformations of 1cbpp, both in gas phase and in solution. Solvent effects are investigated using chloroform and dimethylsulfoxide. All results indicate that B3LYP method is able to provide satisfactory results for predicting vibrational frequencies and the structural parameters, vibrational frequencies and assignments. IR and Raman intensities of 1cbpp are solvent dependent