Actinomyces-induced inflammatory myofibroblastic tumor of the colon: A rare cause of an abdominal mass Akbulut et al. inflammatory myofibroblastictumor due to actinomyces spp

AbstractIntroductionInflammatory myofibroblastic tumors (IMFTs) are neoplastic lesions that are either benign or have low-grade malignancy potential. Although the etiopathogenesis is not entirely clear, many factors play a role in their development, including trauma, autoimmune disorders, and infectious and inflammatory processes. However, IMFTs caused by Actinomyces spp. infection are rare, with a limited number of cases reported in the literature.Presentation of caseA 30-year-old woman was admitted to our clinic with abdominal pain and a palpable abdominal mass. Contrast-enhanced computed tomography revealed a tumoral lesion (11×10×7cm) in the right colon. A right hemicolectomy and ileocolic anastomosis were performed, during which almost complete obstruction of the lumen by the 7.5×7.0×5.0cm tumor was observed. Histopathology and immunohistochemical findings revealed that the tumor was consistent with an IMFT that developed from an Actinomyces infection. The patient was then placed on amoxicillin and doxycycline therapy.ConclusionThis case demonstrates that the development of IMFT secondary to actinomycosis is difficult to predict in the preoperative period. Once an exact diagnosis is confirmed by histopathologic examination, affected patients should receive prolonged antibiotherapy

Does giant breast tumour have an increased complication risk for subcutaneous mastectomy and reconstruction?

Prosthetic breast reconstruction after subcutaneous mastectomy has some complications such as skin necrosis, loss of areola-nipple, haematoma, seroma, infection, displacement of implants, areola nipple disposition and inadequate skin construction resulting in skin wrinkles. We discuss whether giant breast tumour has an increased complication risk after the surgery, in this paper which reports a patient with giant breast tumour i.e., a large recurrent fibroadenoma in the same breast. Subcutaneous mastectomy was performed without skin reduction through submammary incision. Total muscular coverage was provided for immediate reconstruction using 350 cc gel- filled breast implant. Though haematoma or seroma didn′t exist, superficial skin necrosis developed subsequently. Spontaneous epithelisation was observed all of the necrosis area to cover this area in a few weeks. Initially, skin coverage and areola nipple position on the breast was acceptable, but 8 months after the operation, skin reconstruction was not good enough to provide good skin envelope. Just as as skin lack or insufficiency is a severe problem in breast reconstruction, excess skin may be another trouble for providing an acceptable breast shape

Case Report-Does giant breast tumour have an increased complication risk for subcutaneous mastectomy and reconstruction?

Prosthetic breast reconstruction after subcutaneous mastectomy has some complications such as skin necrosis, loss of areola-nipple, haematoma, seroma, infection, displacement of implants, areola nipple disposition and inadequate skin construction resulting in skin wrinkles. We discuss whether giant breast tumour has an increased complication risk after the surgery, in this paper which reports a patient with giant breast tumour i.e., a large recurrent fibroadenoma in the same breast. Subcutaneous mastectomy was performed without skin reduction through submammary incision. Total muscular coverage was provided for immediate reconstruction using 350 cc gel- filled breast implant. Though haematoma or seroma didn't exist, superficial skin necrosis developed subsequently. Spontaneous epithelisation was observed all of the necrosis area to cover this area in a few weeks. Initially, skin coverage and areola nipple position on the breast was acceptable, but 8 months after the operation, skin reconstruction was not good enough to provide good skin envelope. Just as as skin lack or insufficiency is a severe problem in breast reconstruction, excess skin may be another trouble for providing an acceptable breast shape

Quantum chemical calculations on the geometrical, conformational, spectroscopic and nonlinear optical parameters of 5-(2-Chloroethyl)-2,4-dichloro-6-methylpyrimidine

The optimized geometry, H-1 and C-13 NMR chemical shifts, conformational and natural bond orbital (NBO) analyses, thermodynamic parameters, molecular surfaces, Mulliken, NBO and APT charges for 5-(2-Chloroethyl)-2,4-dichloro-6-methylpyrimidine [C7H7C13N21 were investigated by the ab initio HF and density functional theory (DFT/B3LYP) methods with 6-311++G(d,p) basis set. The calculated structural parameters (bond lengths, bond angles and dihedral angles) and H-1 and C-13 NMR chemical shifts values are compared with experimental values of the investigated compound. The observed and the calculated values are found to be in good agreement. The energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were calculated, and the obtained energies displayed that charge transfer occurs in 5-(2-Chloroethyl)-2,4-dichloro-6-methylpyrimidine compound. In addition, the linear polarizability (alpha) and the first order hyperpolarizability (beta ) values of the investigated compound have been computed by using HF and DFT methods. (c) 2014 Elsevier B.V. All rights reserved

Effects of donor-acceptor groups on the structural and electronic properties of 4-(methoxymethyl)-6-methyl-5-nitro-2-oxo-1, 2-dihydropyridine-3-carbonitrile

Quantum chemical calculations on the geometric parameters, harmonic vibrational wavenumbers and H-1 and C-13 nuclear magnetic resonance (NMR) chemical shifts values of 4-(methoxymethyl)-6-methyl-5-nitro-2-oxo-1,2-dihydropyridine-3-carbonitrile [C9H9N3O4] molecule in ground state were performed using the ab initio HF and density functional theory (DFT/B3LYP) methods with 6-311++G(d,p) basis set. The results of optimized molecular structure were presented and compared with X-ray diffraction results. The theoretical vibrational frequencies and H-1 and C-13 NMR chemical shifts values were compared with experimental values of the investigated molecule. The observed and calculated values were found to be in good agreement. Since the title compound contains different electron-donor and -acceptor groups as well as lone pair electrons, and multiple bonds, the effects of these groups on the structural and electronic properties are found out. In addition, conformational, natural bond orbital (NBO), nonlinear optical (NLO) analysis, frontier molecular orbital energies, molecular surfaces, Mulliken charges and atomic polar tensor based charges were investigated using HF and DFT methods. (C) 2014 Elsevier B.V. All rights reserved

Density functional theory calculations on conformational, spectroscopic and electrical properties of 3-(2,3-dimethoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one: a potential nonlinear optical material

Quantum chemical calculations of the ground state energy, the highest and lowest energy conformers and vibrational wavenumbers of 3-(2,3-dimethoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one have been performed by using Gaussian 09 program. B3LYP and HSEH1PBE levels of density functional theory with the 6-311++G(d,p) basis set have been used to perform above-mentioned calculations. The vibrational wavenumbers have been assigned on the basis of potential energy distribution analysis. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. The frontier molecular orbitals have been simulated, and obtained small energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital energies has confirmed that charge transfer occurs within title compound. Nonlinear optical behavior of the title compound has been investigated by determining electric dipole moment, polarizability and hyperpolarizability. Finally, the molecular electrostatic potential surface and density of state have been simulated to find more reactive sites for electrophilic and nucleophilic attack

A theoretical study on 2-chloro-5-(2-hydroxyethyl)-4-methoxy-6-methylpyrimidine by DFT/ab initio calculations

Quantum chemical calculations have been performed to study the molecular geometry, H-1 and C-13 NMR chemical shifts, conformational, natural bond orbital (NBO) and nonlinear optical (NLO) properties of the 2-chloro-5-(2-hydroxyethyl)-4methoxy-6-methylpyrimidine molecule in the ground state using DFT and HF methods with 6-311++G(d,p) basis set. The optimized geometric parameters and H-1 and C-13 NMR chemical shifts have been compared with the experimental values of the title molecule. The results of the calculations show excellent agreement between the experimental and calculated frequencies at B3LYP/6-311++G(d,p) level. In order to provide a full understanding of the properties of the title molecule in the context of molecular orbital picture, the highest occupied molecular energy level (E-HOMO), the lowest unoccupied molecular energy level (E-LUMO), the energy difference (Delta E) between EHOMO and ELUMO, electronegativity (chi), hardness (eta) and softness (S) have been calculated using B3LYP/6-311++G(d, p) and HF/6-311++G(d,p) levels. The calculated HOMO and LUMO energies show that the charge transfer occurs within the title molecule

Molecular docking, Hirshfeld surface, structural, spectroscopic, electronic, NLO and thermodynamic analyses on novel hybrid compounds containing pyrazole and coumarin cores

Gumus, Mehmet/0000-0001-9262-7940; Gumus, Mehmet/0000-0003-3643-5703; KOCA, IRFAN/0000-0001-7873-159X; Gokce, Halil/0000-0003-2258-859XWOS: 000442193700094The target compound 3-(3-(4-chlorobenzoyl)-1-phenyl-1H-pyrazole-5-carbonyl)-7-methoxy-2H-chromen-2-one was characterized by FT-IR, Laser-Raman, NMR chemical shift, UV-Vis. and single-crystal X-Ray diffraction spectroscopic techniques. The molecular geometric structure, Hirshfeld surface, HOMOLUMO, molecular electrostatic potential (MEP), non-linear optical, atomic charges, molecular docking and thermodynamic analyses were theoretically investigated to support the obtained data with experimental studies. The theoretical researches and evaluations were performed by DFT/B3LYP functional at the 6-311++G(d,p) basis set in the ground state of the compound. The assignments of computed harmonic vibrational wavenumbers were determined in terms of potential energy distribution (PED) analysis. Hirshfeld surface analysis was studied to examine intermolecular interactions in crystal packing of the compound. The experimental results on molecular geometry and spectral results were showed that the correlation between experimental and theoretical data is in good agreement. Additionally, for molecular docking study, macromolecule-ligand interactions between 3-(3-(4-chlorobenzoyl)-1-phenyl-1H-pyrazole-5-carbonyl)-7-methoxy-2H-chromen-2-one and interleukin-6 (IL-6) (PDB ID: 4NI9) were investigated by using AutoDock Vina program. All results related to title compound were evaluated in detail. (C) 2018 Elsevier B.V. All rights reserved.Science and Technology Practice & Research Centre of Bozok University [6602c-SMYO/17-126]The authors would like to thank Science and Technology Practice & Research Centre of Bozok University for financial support (Project No: 6602c-SMYO/17-126). The authors gratefully acknowledge the Medicinal Plants and Medicine Research Centre of Anadolu University, Eskisehir, Turkey, for the use of X-ray Diffractometer. The authors thanks to Dr. Hatice An (Bozok University) for the use of Renishawlnvia Raman microscope spectrophotometer

Synthesis, Experimental and Theoretical Characterization of Novel Pyrimidine-5-Carboxamides

KOCA, IRFAN/0000-0001-7873-159X; Gumus, Mehmet/0000-0003-3643-5703WOS: 000473508200008Eight series of pyrimidine-5-carboxamides were synthesized and characterized by FT-IR, 1H NMR, 13CNMR spectroscopies, HR-MS and elemental analysis. To encourage experimental confirmations, molecular electronic structure calculations and harmonic vibrational frequencies of compounds (theoretical computations) were carried out with the DFT/B3LYP method at the 6-311G+ +(d, p) basis set. The selected important assignments-computed harmonic vibrational wavenumbers of compounds were defined by using potential energy distribution (PED) analysis. The molecular electrostatic potential (MEP) surface analysis was examined to bring into the open nucleophilic and electrophilic reactive areas of the compounds. The highest occupied molecular orbitals and lowest unoccupied molecular orbitals (HOMOs and LUMOs) analyses were theoretically used for definition of electronic transitions corresponding to UV-Vis. electronic absorption wavelengths. Additionally, for these series non-linear optical properties (NLO) were investigated based on urea. Finally, in this manuscript molecular docking studies between macromolecule (receptor) and ligand interactions were carried out by using AutoDock Vina program. Obtained all outputs of new compounds were explained in different sections in-depth.Science and Technology Practice & Research Centre of Bozok University [6601-FEF/16-16]This study is a part of master's thesis of Ahmet Yalkin. It was supported by the Science and Technology Practice & Research Centre of Bozok University (Project No: 6601-FEF/16-16)

A new series of sulfa drugs containing pyrazolyl acylthiourea moiety: Synthesis, experimental and theoretical spectral characterization and molecular docking studies

KOCA, IRFAN/0000-0001-7873-159XWOS: 000508216300005Ten new molecules of sulfa drugs including pyrazolyl acylthiourea groups (3a-3j) were synthesized and characterized with the help of elemental analysis, HRMS, FT-IR, H-1 NMR, C-13 NMR and UV measurements. Theoretical calculations were carried out by DFT method using B3LYP functional and 6-311 + G(d,p) basis set. For theoretical IR, NMR (with GIAO method), UV, NLO, MEP, HOMO-LUMO energies analysis of 3a 3j compounds were performed over the optimized structures. Additionally, molecular docking studies were performed to explain the interaction between title molecules and four receptors such as 1UY6, 1YET, 5AML and 3HS4. (C) 2019 Elsevier B.V. All rights reserved.Science and Technology Practice & Research Center of Yozgat Bozok University, Turkey [6602c-FEN/18-224]This study was supported by the Science and Technology Practice & Research Center of Yozgat Bozok University, Turkey (Project No: 6602c-FEN/18-224)