Synthesis, biological evaluation and in silico studies of novel thiadiazole-hydrazone derivatives for carbonic anhydrase inhibitory and anticancer activities.

Thiadiazole and hydrazone derivatives (5a-5i) were synthesized and their chemical structures were verified and described by 1H NMR, 13C NMR, and HRMS spectra. Three cancer cell lines (MCF-7, MDA, and HT-29) and one healthy cell line (L929) were used to test the cytotoxicity activity of synthesized compounds as well as their inhibitory activity against carbonic anhydrase I, II and IX isoenzymes. Compound 5d (29.74 µM) had a high inhibitory effect on hCA I and compound 5b (23.18 µM) had a high inhibitory effect on hCA II. Furthermore, compound 5i was found to be the most potent against CA IX. Compounds 5a-5i, 5b and 5i showed the highest anticancer effect against MCF-7 cell line with an IC50 value of 9.19 and 23.50 µM, and compound 5d showed the highest anticancer effect against MDA cell line with an IC50 value of 10.43 µM. The presence of fluoro substituent in the o-position of the phenyl ring increases the effect on hCA II, while the methoxy group in the o-position of the phenyl ring increases the activity on hCA I as well as increase the anticancer activity. Cell death induction was evaluated by Annexin V assay and it was determined that these compounds cause cell death by apoptosis. Molecular docking was performed for compounds 5b and 5d to understand their biological interactions. The physical and ADME properties of compounds 5b and 5d were evaluated using SwissADME.

Synthesis of new benzimidazole derivatives containing 1,3,4-thiadiazole: their in vitro antimicrobial, in silico molecular docking and molecular dynamic simulations studies.

A series of some new benzimidazole-1,3,4-thiadiazoles was synthesized. The structures of target substances were confirmed by using 1H-NMR and 13С-NMR spectroscopy, mass spectrometry and elemental analysis. The synthesized compounds were evaluated for antimicrobial activity against six bacterial strains namely Escherichia coli (ATCC 25922), Klebsiella pneumoniae (ATCC 13883), Pseudomonas aeruginosa (ATCC 27853), Enterococcus faecalis (ATCC 2942), Bacillus subtilis (ATCC 6633), Staphylococcus aureus (ATCC 29213)and four fungal strains namely Candida albicans (ATCC 24433), Candida krusei (ATCC 6258), Candida parapsilosis (ATCC 22019) and Candida glabrata (ATCC 9). Antimicrobial data revealed that compounds 4f and 4i with MIC of < 0.97 µg/mL were found to be most effective against E. coli. Among the studied molecules, compounds 4f and 4i showed the best antifungal activity with MIC value of 1.95 µg/mL. Additionally, docking studies were performed towards the most promising compounds 4f and 4i, in the active site of DNA gyrase revealing strong interactions. A molecular dynamics (MD) simulation analysis was also used to investigate the dynamic nature, binding interaction, and protein-ligand stability.

Synthesis and molecular modelling of thiadizole based hydrazone derivatives as acetylcholinesterase and butyrylcholinesterase inhibitory activities.

Some novel substituted thiazolylhydrazine derivatives were designed, synthesized and their inhibitory effects on acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes and antioxidant activities were investigated. The structures of the synthesized compounds were determined using different spectroscopic techniques such as 1H-NMR, 13C-NMR, and HRMS. According to the enzyme inhibition results, the synthesized compounds showed selectivity against BuChE enzyme inhibition. Compounds 5e, 5g, 5i and 5j displayed significant BuChE inhibition potencies. Among them, compound 5i was found to be the most effective derivative with an IC50 value of 56.01 ± 0.054 µM. In addition, their antioxidant properties were evaluated in vitro through the 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay. For compounds 5e, 5g, 5i and 5j in silico molecular docking and 100 ns molecular dynamics simulations studies against the BuChE enzyme were performed to determine possible protein-ligand interactions and stability. DFT-D3 study was performed to stabilize of compounds 5e, 5g, 5i and 5j both in gas and solvent medium and investigated their electronic properties. Of all geometries, that of DMSO is the lowest one.

Comparison of charge transport and opto-electronic properties of pyrene and anthracene derivatives for OLED applications.

In this paper, three organic semiconductors such as 9-[(5-nitropyridin-2-aminoethyl)iminiomethyl]-anthracene (a), N'-((pyren-4-yl)methylene)isonicotinohydrazide (b), and novel organic semiconductor N-(2-((pyren-4-yl)methyleneamino)ethyl)-5-nitropyridin-2-amine (c) were prepared. Their structures were assessed using NMR and elemental analysis techniques. While compound (a) and compound (c) have the same wing unit ([(5-nitropyridin-2-aminoethyl) iminiomethyl]), compounds (b) and (c) have the same core unit (5-nitropyridin-2-amine). Based on TD-DFT and Marcus theories, we have explored the effects of molecular structure on the opto-electronic properties for OLED applications. Our results show that wing units of molecules impact more on the opto-electronics properties than on core units. The compounds (a) and (c) with the same wing unit have exhibited quite similar behaviors in terms of both structural and opto-electronic parameters. However, a similar situation has not been observed for compounds (b) and (c) with the same core unit. In conclusion, our results indicate that compounds (a) and (c) exhibit obvious advantages for OLEDs in terms of calculated opto-electronic and charge transport properties such as better absorption and emission parameters, lower energy gaps and reorganisation energies and higher charge mobility.

Radiological maps in beach sands along some coastal regions of Turkey.

In the present research, the gamma-emitting radionuclides in beach sands along the coastal regions of the Ordu, Giresun and Trabzon provinces, Turkey have been determined. The natural and anthropogenic radionuclide concentrations of the samples have been measured employing a germanium (HPGe) detector with high resolution and purity. The activity for 238U, 232Th, 40K and 137Cs of the samples were found to vary in the range from below detection limit (BDL) to 65Bq·kg-1, from BDL to 28Bq·kg-1, from 9 to 1936Bq·kg-1 and from BDL to 22Bq·kg-1, respectively. The activity concentrations were compared with those in the literature. The associated radiological hazard indices were estimated, and were compared to the internationally recommended values. The radiological map of beach sand in the surveyed area was imaged. The data presented in the study are crucial since they constitute a baseline for the radiological mapping of the region in the future.

Distribution of (137)Cs in the Mediterranean mussel (Mytilus galloprovincialis) in Eastern Black Sea Coast of Turkey.

This study presents the results of (137)Cs and (40)K radionuclide concentrations in mussel (Mytilus galloprovincialis) samples collected during the period of February-November 2014 from twelve different stations within the border of the eastern Black Sea region of Turkey. Also, these radionuclide concentrations were determined in sea water and sediment samples. The activity concentrations in seawater, sediment and mussel tissue samples were between 1.12-1.69mBqL(-1), 3.26-30.74 and 1.61-3.16Bqkg(-1) for (137)Cs and 231.41-399.49mBqL(-1), 215.71-450.07 and 286.84-382.16Bqkg(-1) for (40)K, respectively. These values are also in accordance with the concentrations reported for similar regions. Additionally, radiological impact parameters such as daily intake of (137)Cs and (40)K, annual committed effective dose and carcinogenic risk due to the consumption of mussel were calculated and compared with the international data. Lifetime cancer risk values are lower than the limit of 10(-3).

Experimental study on copper uptake capacity in the Mediterranean mussel (Mytilus galloprovincialis).

To investigate the effect of different sizes, sex, and exposure time on Cu uptake capacity, mussels Mytilus galloprovincialis of different shell sizes were exposed to different Cu concentrations in different aquariums. In another experiment, mussels were exposed to stable dissolved Cu for 6 days in the laboratory. All mussels tissue concentrations were analyzed using energy dispersive X-ray fluorescence (EDXRF) spectrometry. At the end of uptake, the rate of increase of Cu level in the soft tissues of mussels in different aquariums was 3.84-7.92 times higher than before exposure. While the results of Cu concentrations were negatively correlated with the shell sizes in the control and second groups (r control = -0.862, r second = -0.851 p < 0.05), this relation was not observed in the other groups (p > 0.05). Also, results showed no significant difference between male and female (p > 0.05). On the other hand, Cu concentration values in soft tissue were monitored daily and observed to be increasing up to the third day but afterwards to be descending, thus indicating a significant effect of the exposure time-related Cu uptake by mussels. Therefore, the exposure time to Cu metal of the mussel should be taken into account in the marine pollution investigations. In addition, by using the obtained Cu heavy metal concentration results, the heavy metal intake by the human population was calculated by taking into account daily mussel consumption. The results were examined for potential human health risks and discussed. These results would be helpful to understand factors controlling Cu accumulation in mussels.

A study of environmental radioactivity measurements in the Samsun province, Turkey.

This study was concerned with the measurement of natural and artificial radionuclides in soil samples and indoor radon concentrations in the Samsun province, Turkey. In soil samples, the values of individual mean activity of (226)Ra, (232)Th, (40)K and (137)Cs radionuclides were found to be 31, 22, 341 and 16 Bq kg(-1), respectively. The radiological parameters, such as the absorbed dose rate in air, the annual effective dose (AED) and excess lifetime cancer risk, were calculated. Indoor radon measurements were carried out with CR-39-based radon dosemeters at 127 dwellings in the Samsun province. The mean annual (222)Rn activity was found to be 106 Bq m(-3) (equivalent to an AED of 1.88 mSv). The seasonal variation of (222)Rn activity shows that maximum levels are observed in the winter, while minimum levels are observed in the summer. The mean lifetime fatality risk for the studied area was estimated at 1.45×10(-4). The results obtained did not significantly differ from those obtained in other parts of the country.

Calculation of radiation attenuation coefficients, effective atomic numbers and electron densities for some building materials.

Some building materials, regularly used in Turkey, such as sand, cement, gas concrete (lightweight, aerated concrete), tile and brick, have been investigated in terms of mass attenuation coefficient (µ/ρ), effective atomic, numbers (Z(eff)), effective electron densities (N(e)) and photon interaction cross section (σ(a)) at 14 different energies from 81- to 1332-keV gamma-ray energies. The gamma rays were detected by using gamma-ray spectroscopy, a High Purity Germanium (HPGe) detector. The elemental compositions of samples were analysed using an energy dispersive X-ray fluorescence spectrometer. Mass attenuation coefficients of these samples have been compared with tabulations based upon the results of WinXcom. The theoretical mass attenuation coefficients were estimated using the mixture rule and the experimental values of investigated parameters were compared with the calculated values. The agreement of measured values of mass attenuation coefficient, effective atomic numbers, effective electron densities and photon interaction cross section with the theory has been found to be quite satisfactory.

Radon level and indoor gamma doses in dwellings of Trabzon, Turkey.

The seasonal variations of the indoor radon activity concentrations were determined in the 97 dwellings of Trabzon, Turkey. The annual average indoor radon activity concentration varied from 8 to 583 Bq/m³. The average winter/summer ratio of radon activity concentrations was 3.62. The gamma activity concentrations in the soil samples were determined as 41, 38, 443 and 25 Bq/kg for ²²6Ra, ²³²Th, 4°K and ¹³7Cs, respectively. The average gamma dose rate in air and the annual effective dose equivalent for outdoor occupancy were calculated as 63 nGy/h and 77 µSv/y, respectively.

Radiological maps for Trabzon, Turkey.

The activity concentrations and absorbed gamma dose rates due to primordial radionuclides and (137)Cs have been ascertained in 222 soil samples in 18 counties of the Trabzon province of Turkey using a HPGe detector. The mean activity concentrations of (238)U, (232)Th, (40)K and (137)Cs in soil samples were 41, 35, 437 and 21 Bq kg(-1), respectively. Based on the measured concentrations of these radionuclides, the mean absorbed gamma dose in air was calculated as 59 nGy h(-1) and hence, the mean annual effective dose due to terrestrial gamma radiation was calculated as 72 µSv y(-1). In addition, outdoor in situ gamma dose rate (D) measurements were performed in the same 222 locations using a portable NaI detector and the annual effective dose was calculated to be 66 µSv y(-1) from these results. The results presented in this study are compared with other parts of Turkey. Radiological maps of the Trabzon province were composed using the results obtained from the study.

Radiological characterisation of Artvin and Ardahan provinces of Turkey.

Indoor radon concentration measurements were carried out and corresponding annual effective doses due to exposure to indoor radon were determined in Artvin and Ardahan provinces located in the eastern part of Turkey. The measurements were performed for four seasons in order to determine the seasonal fluctuations mostly observed in indoor environments. Indoor radon concentration values were observed to range from 21 to 321 Bq m⁻³ for the Artvin province and from 53 to 736 Bq m⁻³ for the Ardahan province. It was observed that minimum indoor radon concentration values were obtained in summer, while the highest ones were observed in winter. Indoor radon concentration values of the current study were compared with those of other provinces in Turkey. As elevated indoor radon concentrations are mostly correlated with high ²³8U activity concentrations in soil, a total of 57 and 33 soil samples were collected from the Artvin and Ardahan provinces, respectively, to determine ²³8U activity concentration as well as the concentration of ²³²Th and 4°K--naturally occurring radionuclides. It was also observed that soil samples collected from the study areas contained ¹³7Cs as an artificial radionuclide.

Radiological and chemical assessment of phosphate rocks in some countries.

In this study, the radiological, structural and chemical characterizations of Mardin-Mazidagi phosphate rock, which is an important phosphate fertilizer source in Turkey were investigated and compared to those of several different phosphate rocks of Tunisia, Egypt, Morocco, Algeria and Syria using gamma spectrometry, X-ray diffraction (XRD) and X-ray fluorescence (XRF) measurement techniques. Elemental analysis results of phosphate samples showed that they were mainly composed of CaO, P(2)O(5), SiO(2), Al(2)O(3), SO(3) and Fe(2)O(3). Elemental concentrations of U and Th were calculated using (226)Ra and (232)Th activity concentrations, respectively. As a result of XRD analysis, the main peaks of the samples were found to be Fluorapatite (Ca(5)(PO(4))(3)F). The radioactivity concentration levels for (226)Ra, (232)Th and (40)K in all phosphate samples ranged from 250 to 1029 Bq kg(-1) with a mean of 535 Bq kg(-1), from 5 to 50 Bq kg(-1) with a mean of 20 Bq kg(-1) and from 117 to 186 Bq kg(-1) with a mean of 148 Bq kg(-1), respectively. The computed values of annual effective doses ranged from 0.17 to 0.59 mSv, with a mean value of 0.33 mSv, which is lower than the recommended limit of 1 mSv y(-1) by the International Commission on Radiological Protection.

Radiation dose estimation and mass attenuation coefficients of cement samples used in Turkey.

Different cement samples commonly used in building construction in Turkey have been analyzed for natural radioactivity using gamma-ray spectrometry. The mean activity concentrations observed in the cement samples were 52, 40 and 324 Bq kg(-1) for (226)Ra, (232)Th and (40)K, respectively. The measured activity concentrations for these radionuclides were compared with the reported data of other countries and world average limits. The radiological hazard parameters such as radium equivalent activities (Ra(eq)), gamma index (I(gamma)) and alpha index (I(alpha)) indices as well as terrestrial absorbed dose and annual effective dose rate were calculated and compared with the international data. The Ra(eq) values of cement are lower than the limit of 370 Bq kg(-1), equivalent to a gamma dose of 1.5 mSv y(-1). Moreover, the mass attenuation coefficients were determined experimentally and calculated theoretically using XCOM in some cement samples. Also, chemical compositions analyses of the cement samples were investigated.

Environmental radioactivity assessment for Bayburt, Turkey.

This study assesses the results of environmental radioactivity measurements for Bayburt Province in the Eastern Black Sea area of Turkey. Using gamma-ray spectrometry, activity concentrations of the natural radionuclides (226)Ra, (232)Th and (40)K and a fission product (137)Cs were investigated in soil samples. The activity concentrations of (226)Ra, (232)Th and (40)K in various building materials such as sand, cement and marble and in drinking waters were determined. The activity concentrations vary from 16 to 54 Bq kg(-1) for (226)Ra, from 10 to 21 Bq kg(-1) for (232)Th and from 113 to 542 Bq kg(-1) for (40)K in building materials. The mean specific activity concentrations of (226)Ra, (232)Th and (40)K in drinking waters were 93, 30 and 504 mBq l(-1), respectively. The concentrations of gross alpha and beta radioactivity in drinking water samples collected from four different sampling stations have been determined. The results show that the gross alpha and beta activities are lower than the screening levels given by the World Health Organization (WHO), which are a maximum contaminant level of 0.5 Bq l(-1) and 1.0 Bq l(-1) gross alpha and beta radioactivity, respectively, in drinking water. Indoor radon measurements were made in 44 dwellings in Bayburt by using Cr-39 detectors. Radon concentrations in dwellings in Bayburt varied from 17 to 125 Bq m(-3) and the average value was 56 Bq m(-3). The results obtained in this study indicate that the region has a background radiation level that is within the typical natural range and shows no significant departures from other parts of the country.

Radioactivity and heavy metal levels in hazelnut growing in the Eastern Black Sea Region of Turkey.

The Eastern Black Sea Region of Turkey is one of the main hazelnut producers in Turkey and in the world. Since this region was contaminated by the Chernobyl accident in 1986, a comprehensive study was planned and carried out to determine the radioactivity level in hazelnut growing region. The dose due to consumption of hazelnut by the public was estimated and it was shown that this dose imposes no threat to human health. In addition, heavy metal analysis was performed in the samples and the amount of Cr, Mn, Fe, Ni, Cu, Zn, and Pb were also detected. The results showed that the concentrations of heavy metal are below the daily intake recommended by the international organizations.

Characterization of gas concrete materials used in buildings of Turkey.

The activity concentration of (226)Ra, (232)Th and (40)K in gas concrete samples collected from different suppliers and some provinces in Turkey were measured using gamma-ray spectrometry. Knowledge of radioactivity in gas concrete used in building materials enables one to assess any possible radiological risks to human health. The mean activity concentrations observed in the gas concrete samples were 82.0, 28.2 and 383.9 Bq kg(-1) for (226)Ra, (232)Th and (40)K, respectively. The radium equivalent activity, external and internal hazard indices as well as terrestrial absorbed dose and annual effective dose rate was calculated. The results indicate that the radium equivalent activity values of gas concrete samples are lower than the limit of 370 Bq kg(-1), equivalent to a gamma-dose of 1.5 mSv y(-1). Moreover, mass attenuation coefficients were measured in some gas concrete samples. It was found that the mass attenuation coefficients decreased with increasing photon energies. Also, chemical compositions and structural analysis (XRD and SEM) of the gas concrete samples were investigated.

Assessment of natural radioactivity of sand used in Turkey.

The natural radioactivity due to the presence of (226)Ra, (232)Th and (40)K in sand samples used as building materials in Turkey was measured by gamma spectrometry. The measured activity in the sand samples ranged from 17 to 97 Bq kg(-1), 10 to 133 Bq kg(-1) and 116 to 955 Bq kg(-1) for (226)Ra, (232)Th and (40)K, respectively. The concentrations of these natural radionuclides were compared with the reported data for other countries. The radium equivalent activity (Ra(eq)), the external hazard index (H(ex)), the internal hazard index (H(in)), the indoor absorbed dose rate in air and the annual effective dose rate were evaluated to assess the radiation hazard for people living in dwellings made of the materials studied. The Ra(eq) values of sand samples are lower than the limit of 370 Bq kg(-1), equivalent to a gamma dose of 1.5 mSv yr(-1). This study shows that the measured sand samples do not pose any significant source of radiation hazard and are safe for use in building materials. Moreover, the experimental mass attenuation coefficients (mu/rho) of seven different sand samples were determined in the energy range 80-1332 keV photons by using the gamma ray transmission method. Experimental values of mass attenuation coefficient were compared with theoretical values obtained using the program XCOM. The calculated values and the experimental results of this work and the other results in the literature are found to be in good agreement. Chemical and structural analyses (XRD) of the sand samples were also undertaken.

Natural and artificial radioactivity measurements in Eastern Black Sea region of Turkey.

In the present work, naturally occurring radionuclides of (226)Ra, (232)Th and (40)K were measured in soil samples collected from the Eastern Black Sea region of Turkey. It was found that the activity concentrations ranged from 12 to 120Bqkg(-1) for (226)Ra, from 13 to 121Bqkg(-1) for (232)Th and from 204 to 1295Bqkg(-1) for (40)K. Besides naturally occurring radionuclides, (137)Cs activity concentration was measured in soil, lichen and moss samples and it was found that (137)Cs activity concentration ranged from 27 to 775Bqkg(-1) with for soil, from 29 to 879Bqkg(-1) for lichen and from 67 to 1396Bqkg(-1) for moss samples. Annual effective doses due to the naturally occurring radionuclides and (137)Cs were estimated. Ecological half-lives of (137)Cs in lichen and moss species were estimated. The decrease of the activity concentrations in the present measurements (2007) relative to those in 1993 indicated ecological half-lives between 1.36 and 2.96 years for lichen and between 1.35 and 2.85 years for moss species.

Determination of indoor radon and soil radioactivity levels in Giresun, Turkey.

Indoor radon survey and gamma activity measurements in soil samples were carried out in the Giresun province (Northeastern Turkey). The result of analysis of variance showed a relationship between indoor radon and radium content in soil (R(2)=0.54). It was found that indoor radon activity concentration ranged from 52 to 360 Bq m(-3) with an average value of 130 Bq m(-3). A model built by BEIR VI was used to predict the number of lung cancer deaths due to indoor radon exposure. It was found that indoor radon is responsible for 8% of all lung cancer deaths occurring in this province. (137)Cs activity concentration was measured 21 years after the Chernobyl accident. The results showed that (137)Cs activity concentration ranged from 41 to 1304 Bq kg(-1) with an average value of 307 Bq kg(-1). The indoor radon results and the geology of the studied area were discussed. Annual effective doses to the both radionuclides of natural origin and (137)Cs were estimated.