Original Research Article
Hamideh Shahzad; Roya Ahmadi; Jamshid Najafpour; Forogh Adhami
Abstract
In this study ، Cytarabine anticancer drug approached fullerene C20 and variations in the chemical properties and reactivity of Cytarabine (anti-cancer drug) the thermodynamic parameters of the formation of nano-derivatives of the Cytarabine with the fullerene C20 nanostructure were calculated. For ...
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In this study ، Cytarabine anticancer drug approached fullerene C20 and variations in the chemical properties and reactivity of Cytarabine (anti-cancer drug) the thermodynamic parameters of the formation of nano-derivatives of the Cytarabine with the fullerene C20 nanostructure were calculated. For this purpose, seven states proposed for the formation of nano-derivatives ، all compounds were geometric optimization. Then, the calculations for determining the thermodynamic parameters at a temperature range of 298.15° K to 103.10° K (every one degree) and at a constant pressure of 1 atm and gas phase as well as the aqueous solvent phase is done. All calculations were performed using the B3LYP density functional theory method and the 31G-6* base series using Gaussian, Nanotube Modeler, Gauss view and Spartan software. It was found the optimal temperature for the synthesis of both water and gas phase is 298° K. According to the calculations carried out in the gas phase, the adsorption of V isomer is more likely, but in the aqueous solvent phase, the adsorption of the VI isomer is more probable.
Original Research Article
Zohreh Ebrahimi; Abolghasem Davoodnia; Alireza Motavalizadehkakhky; Jamshid Mehrzad
Abstract
Five new heterocyclic Schiff base derived from tetrahydrobenzo[b]thiophene were synthesized by condensation reaction of 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile with aromatic aldehydes in dimethylformamide containing ZnCl2. The new Schiff bases were characterized on the basis of FT-IR, ...
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Five new heterocyclic Schiff base derived from tetrahydrobenzo[b]thiophene were synthesized by condensation reaction of 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile with aromatic aldehydes in dimethylformamide containing ZnCl2. The new Schiff bases were characterized on the basis of FT-IR, 1H NMR, and 13C NMR spectral data. In addition, optimized geometries and assignment of the 1H NMR chemical shifts of the synthesized compounds were computed using the density functional theory (DFT) approaches. Good agreement between the DFT-calculated 1H NMR chemical shifts and corresponding experimental values confirms suitability of the optimized geometries for the synthesized Schiff bases. Characteristics of the bonding interactions have explored using the quantum theory of atoms in molecule (QTAIM) analysis.
![Synthesis, characterization, and molecular structure investigation of new tetrahydrobenzo[b]thiophene-based Schiff bases: A combined experimental and theoretical study](data/ecc/coversheet/221566794931.png)
Original Research Article
Saeed Hayati; Seyed Ashkan Tabibzadeh; Reza Yazdani; Jedan Yarmoradi; Mania Banar
Abstract
The present research aimed to compare the ultrasonography reports by the emergency service with the radiology service among suspected DVT patients. The present cross-sectional and diagnostic research was conducted on 150 patients suspected of DVT in lower limb who visited the emergency section of Shahid ...
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The present research aimed to compare the ultrasonography reports by the emergency service with the radiology service among suspected DVT patients. The present cross-sectional and diagnostic research was conducted on 150 patients suspected of DVT in lower limb who visited the emergency section of Shahid Mohammadi Hospital in Bandar Abbas in 2017. Patients referring to the emergency section and suspected of DVT received an ultrasound sonography by the emergency service. Then the results obtained from patients' medical records were compared with the radiologists' report of Doppler ultrasound to check the presence or absence of DVT. In terms of gender, 76 patients (50.7%) were male while 74 (49.3%) were female. The precision in the diagnosis of the emergency service was 100% and the diagnostic specificity of the same service was 90.62%. The negative predictive value in the emergency service was estimated at 100% while the positive predictive value in the same service was 93.47%. The precision of 95.3% with a confidence interval of 95% was estimated at 91.1% to 99.5% (p=.000). According to the present findings, it can be concluded that performing an ultrasonography to diagnose DVT in the emergency service enjoys a high sensitivity of 100% and a negative predictive value of 100%.
Original Research Article
Elahe Faramarzi; Reza Ghiasi; Masumeh Abdoli- Senejani
Abstract
This research aimed at exploring the stabilities of conformers of 1,4-dioxane-2,3-bis(pyridin-1-ium) and 1,4-dioxane-2,5-bis(pyridin-1-ium) molecules at the B3LYP/6-311+G(d,p) theory level. To this goal, estimations of the total energies and dipole moments of the axial and equatorial conformations were ...
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This research aimed at exploring the stabilities of conformers of 1,4-dioxane-2,3-bis(pyridin-1-ium) and 1,4-dioxane-2,5-bis(pyridin-1-ium) molecules at the B3LYP/6-311+G(d,p) theory level. To this goal, estimations of the total energies and dipole moments of the axial and equatorial conformations were first done for the mentioned molecules. C-N and C-O bond distances were calculated and these variations were explained with the negative hyperconjugative anomeric effects. The negative hyperconjugative anomeric effect on the axial conformer was illustrated by NBO analysis and the interactions responsible for the effect were explored. Also, QTAIM study was used for illustration of the C-N and C-C bonds in the studied systems.
Original Research Article
Azita Zafar-Mohtashami; Ali Bakhtiari; Babak Hadian; Zia Obeidavi
Abstract
Different glomerular diseases are associated with various neoplasms. It seems obvious that Carcinoma of Unknown Primary (CUP) induced nephrotic syndrome is rare; in this regard, the present article introduces a patient suffering from nephrotic syndrome associated with CUP. Patient is a ...
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Different glomerular diseases are associated with various neoplasms. It seems obvious that Carcinoma of Unknown Primary (CUP) induced nephrotic syndrome is rare; in this regard, the present article introduces a patient suffering from nephrotic syndrome associated with CUP. Patient is a 65-year-old non-smoker male who referred to the clinic for one-month generalized edema. The patient was also complaining from coughing and bulky yellowish sputum with no signs of blood. Patient''s chest radiography revealed pulmonary pleural effusion of the left lung, but no other pathological findings were revealed. Patient''s cytology report of pleural fluid indicated metastatic carcinoma, and therefore; the patient needed additional examinations so that the origin of metastases (lung, gastrointestinal tract, pancreas, etc.) could be detected. Finally, chemotherapy treatments began when the patient was diagnosed with Carcinoma of Unknown Primary (CUP). With the continuation of chemotherapy treatment and follow-up after more than a year of diagnosis, the patient is now generally well-off; his nephrotic syndrome has also been in remission parallel to chemotherapy. Significant point in the treatment of this patient is proteinuria, hypercholesterolemia and yponatremia remission in two stages of chemotherapy. These findings suggest that nephrotic syndrome is para-neoplastic.
Original Research Article
Javad Ghanaat; Mohammad A. Khalilzadeh; Daryoush Zareyee
Abstract
In this research, a green procedure and conventional methodology has been developed for the synthesis of a series of 3-mercapto-1,2,4-triazole derivatives (4a-f) in the presence of KF/Clinoptilolite nanoparticles (KF/CP NPs) as catalyst in water at room temperature. Also, diphenyl-picrylhydrazine (DPPH) ...
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In this research, a green procedure and conventional methodology has been developed for the synthesis of a series of 3-mercapto-1,2,4-triazole derivatives (4a-f) in the presence of KF/Clinoptilolite nanoparticles (KF/CP NPs) as catalyst in water at room temperature. Also, diphenyl-picrylhydrazine (DPPH) radical trapping and ferric reduction activity potential (FRAP) assays are used for evaluation of antioxidant activity of some synthesized compounds (4a-4d). Besides, the antimicrobial activity of some synthesized compounds was studied employing the disk diffusion test on Gram-positive bacteria and Gram-negative bacteria. This procedure that have some advantages such as short time of reaction, simple and green procedure, using low-cost catalyst, excellent yield of product and employing different substrate.
Original Research Article
Hossein Pyman; Hamideh Roshanfekr; Sahar Ansari
Abstract
The interaction of Pirazon (PIR) with calf thymus ds-DNA (double-stranded Deoxyribonucleic acid) in solution and immobilized DNA on chitosan–carbon nanotubes composite modified gold electrode was investigated by electrochemical and UV-Vis spectroscopy techniques. In solution interactions, spectroscopic ...
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The interaction of Pirazon (PIR) with calf thymus ds-DNA (double-stranded Deoxyribonucleic acid) in solution and immobilized DNA on chitosan–carbon nanotubes composite modified gold electrode was investigated by electrochemical and UV-Vis spectroscopy techniques. In solution interactions, spectroscopic results indicate non-intercalative binding of PIR. A competition study with methylene blue, as an intercalative probe, was applied to confirm the binding mode of PIR. PIR showed an oxidation peak at 1.1 V at the bare Au electrode. When ds-DNA was added into the PIR solution, its peak current decreased. Au electrode modified with single wall carbon nanotube (SWCNT) and chitosan (CS) decorated with the ds-DNA were tested to determine PIR content in solution. Electrochemical impedance spectroscopy (EIS) and cyclic voltammetry (CV) were used to characterize the electrochemical properties of the modified electrode. The modified electrode surface has good reproducibility and stability. The modified electrode exhibited linear detection range, 5×10-9 to 5×10-5 M, with a detection limit of 1×10-10 M.
Original Research Article
Farveh Raoufi; Hossein Aghaei; Mehrorang Ghaedi
Abstract
An efficient and one-pot procedure for the preparation of 1,4-disubstituted 1,2,3-triazoles derivatives from reactions of various aryl azides and different terminal alkynes in the presence of functionalized carbon nanotubes (CNTs) by metformin and subsequent coordination with copper(I) has been developed. ...
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An efficient and one-pot procedure for the preparation of 1,4-disubstituted 1,2,3-triazoles derivatives from reactions of various aryl azides and different terminal alkynes in the presence of functionalized carbon nanotubes (CNTs) by metformin and subsequent coordination with copper(I) has been developed. The catalysts showed environmentally benign character, which can be easily prepared, stored, and recovered several times without obvious significant loss of activity.
Original Research Article
Mehdi Nabati; Vida Bodaghi
Abstract
The main purpose of the present research article is docking analysis of active substances of annovera (segesterone acetate and ethinyl estradiol) with progesterone and estrogen receptors (PR and ER), respectively. The first step of this study is optimizing the title compounds using B3LYP/6-311++G(d,p) ...
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The main purpose of the present research article is docking analysis of active substances of annovera (segesterone acetate and ethinyl estradiol) with progesterone and estrogen receptors (PR and ER), respectively. The first step of this study is optimizing the title compounds using B3LYP/6-311++G(d,p) basis set of theory at room temperature in isolated form by Gaussian 03 software. The frontier molecular orbitals (FMOs) theory is used to understand the reactivity and stability of the said compounds. The global reactivity indices indicate both molecules have similar electrophilicity. After the quantum mechanical (QM) study, the docking analyses of the compounds embedded in the active sites of the receptors (PR and ER) are done using Molegro Virtual Docker (MVD) software. The docking studies show that the steric interactions play main role in ligands complex formation with the receptors.
Original Research Article
Sepideh Habibzadeh; Hossein Tavallail; Sheida Esmaielzadeh; Zahra Gharghani
Abstract
A copper(II) Schiff base complex, methyl-2-{[1-methyl-2-(4-methoxy-phenolate)mehylidynenitrilo]ethyl}amino-1-cyclopentene dithiocarboxylate copper(II), [Cu(cd4OMeSalMeen)], was incorporated into triacetylcellulose membrane and applied as ionophore in order to develop an anion-selective optical sensor ...
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A copper(II) Schiff base complex, methyl-2-{[1-methyl-2-(4-methoxy-phenolate)mehylidynenitrilo]ethyl}amino-1-cyclopentene dithiocarboxylate copper(II), [Cu(cd4OMeSalMeen)], was incorporated into triacetylcellulose membrane and applied as ionophore in order to develop an anion-selective optical sensor for the analysis of nitrite by absorption spectrophotometry. At optimum pH 3.0, a linear calibration curve was observed for nitrite in the range of 0.50 to 7.00 mg L-1) with a detection limit of 0.04 mg L-1. The response time of the optode (t95%) was found to be 8–10 min, depending on the nitrite ion concentration. The proposed sensor was fully recovered in nitric acid solution (0.1 M) and had acceptable reproducibility (RSD=1.9%). The optode was exhibited good selectivity toward nitrite ion according to hard-soft acid base (HSAB) principle and the formation constant was calculated. The application of the sensor for determination of nitrite content in meat products was quiet successful.
Original Research Article
Jafar Taran; Ali Ramazani; Kobra Atrak
Abstract
Kabachnik-Fields reaction between an amine, quinoline-4-carbaldehyde, and a phosphite in the presence of prepared silica nanoparticles from rice hulls (silica NP; ca. 42 nm) proceeds smoothly to afford the corresponding α-aminophosphonates in fairly high yields. The reactions were carried out in ...
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Kabachnik-Fields reaction between an amine, quinoline-4-carbaldehyde, and a phosphite in the presence of prepared silica nanoparticles from rice hulls (silica NP; ca. 42 nm) proceeds smoothly to afford the corresponding α-aminophosphonates in fairly high yields. The reactions were carried out in one pot and under solvent-free conditions at 50-80 ˚C.
Original Research Article
Elnaz Naderi; Niloufar Akbarzadeh-T; Tahereh Kondori; Abouzar Tahkor
Abstract
In this research, nanoparticle of lanthanum oxide (a) has been synthesized in a co-precipitation method and its ability to be antibacterial has been studied. The La2O3 crystalline nanoparticle (a), prepared at a nominal temperature of 673 K for 4 hours. The samples were identified using FT-IR, XRD, VSM, ...
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In this research, nanoparticle of lanthanum oxide (a) has been synthesized in a co-precipitation method and its ability to be antibacterial has been studied. The La2O3 crystalline nanoparticle (a), prepared at a nominal temperature of 673 K for 4 hours. The samples were identified using FT-IR, XRD, VSM, SEM, and EDX methods. Using the infrared spectroscope (FT-IR), the covalent bonding of La2O3 in the sample is confirmed. X-ray diffraction (XRD) shows that the single-phase sample has a hexagonal structure with average particle size 69 nm. Also, the size of the particles seen in the SEM images corresponds to each other. Using the Vibration Sample Magnetometer (VSM), the magnetic properties of the nanoparticle (a) were studied and result shows that nanoparticle has paramagnetic behavior.The antibacterial effects were also examined in vitro against standard bacterial strains, the Gram-positive Staphylococcus aureus; S. aureus ATCC 25923 and Enterococcus faecalis; Enter_faeca ATCC 29212, and also the Gram-negative Escherichia coli; E. coli ATCC 25922 and Pseudomonas aeruginosa; P. aeruginosa ATCC 27853. Using these strains, the minimum inhibitory concentration (MIC), minimum bactericidal concentration (MBC) and inhibition zones (IZ) were obtained. Antibacterial activities of lanthanum oxide nanoparticle are more than agents lanthanum salts.
Original Research Article
Mousa Soleymani; Hossein Dashti Khavidaki
Abstract
A theoretical study at the levels of CAM-B3LYP and MP2 was reported, with the aim of understanding the possibility of functionalization of the C20 fullerene with pyridine and pyrimidine via a cycloaddition reaction. For this purpose, several [2+2] and [4+2] cycloaddition reactions were considered between ...
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A theoretical study at the levels of CAM-B3LYP and MP2 was reported, with the aim of understanding the possibility of functionalization of the C20 fullerene with pyridine and pyrimidine via a cycloaddition reaction. For this purpose, several [2+2] and [4+2] cycloaddition reactions were considered between C20 and pyridine or pyrimidine, and their thermodynamic and kinetic parameters were calculated. The results indicated that those [4+2] cycloaddition reactions are favorable in which the fullerene plays the role of a dienophile. It was also found that a [4+2] reaction path in which takes place via formation of two new C–C bonds between two fragments, C20 and heterocycle, is more favorable than that occurring via formation of two different bonds, C-C and C–N. The calculation of global electron density transfer (GEDT) and molecular electrostatic potential map (MESP) revealed that the transition states are relatively polar and the C20 fullerene acts as an electron acceptor. Determination of Frontier Effective-for-Reaction Molecular Orbitals (FERMOs) relevant to pyridine and pyrimidine, described satisfactorily the reactivity of different active sites of pyridine and pyrimidine. Finally, the calculation of the reactions synchronicity showed that the reactions are relatively synchronous.
Original Research Article
Morteza Omidinejad; Majid Ramezani; Mohammad Alimoradi
Abstract
A novel, rapid, simple and sensitive syringe-to-syringe-dispersive liquid–phase micro-extraction (SS-DLPME) method followed by flame atomic absorption spectrometry was proposed for pre-concentration and determination of nickel ion in water and herbal samples using 1-(2-pyridylazo)-2-naphthol as ...
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A novel, rapid, simple and sensitive syringe-to-syringe-dispersive liquid–phase micro-extraction (SS-DLPME) method followed by flame atomic absorption spectrometry was proposed for pre-concentration and determination of nickel ion in water and herbal samples using 1-(2-pyridylazo)-2-naphthol as a chelating agent. Various experimental factors on pre-concentration and determination of nickel such as pH of sample solution, concentration of the complex agent, volume of the extraction solvent, shooting times, centrifugation time and ionic strength were investigated using Plackett–Burman design for screening and Box-Behnken design as an optimization method. Under optimum conditions, the calibration curve was linear over the range of 10- 875 µg L-1 with the coefficient of determination R2 = 0.997 and the detection limit of 1.800 µg L-1. Relative standard deviation (R.S.D) for 8 replicate determinations and the enrichment factor (EF), were 2.050% and 86, respectively. Finally, the proposed method was applied successfully to pre-concentration and determination of the analyte in environmental water and herbal samples
