High-throughput molecular simulations of metal organic frameworks for co2 separation: opportunities and challenges

Metal organic frameworks (MOFs) have emerged as great alternatives to traditional nanoporous materials for CO2 separation applications. MOFs are porous materials that are formed by self-assembly of transition metals and organic ligands. The most important advantage of MOFs over well-known porous materials is the possibility to generate multiple materials with varying structural properties and chemical functionalities by changing the combination of metal centers and organic linkers during the synthesis. This leads to a large diversity of materials with various pore sizes and shapes that can be efficiently used for CO2 separations. Since the number of synthesized MOFs has already reached to several thousand, experimental investigation of each MOF at the lab-scale is not practical. High-throughput computational screening of MOFs is a great opportunity to identify the best materials for CO2 separation and to gain molecular-level insights into the structure-performance relationships. This type of knowledge can be used to design new materials with the desired structural features that can lead to extraordinarily high CO2 selectivities. In this mini-review, we focused on developments in high-throughput molecular simulations of MOFs for CO2 separations. After reviewing the current studies on this topic, we discussed the opportunities and challenges in the field and addressed the potential future developments.European Research Council (ERC) under the European Union's Horizon research and innovation programme (ERC)Publisher versio

Effects of vincamine on testicular dysfunction in alloxan-induced diabetic male rats

Background: Diabetes mellitus (DM) is frequently linked with problems of several organ systems, including retinopathy, neuropathy, and nephropathy. Additionally, patients have changes in sexual functioning, such as decreased libido and fertility. Vincamine, a monoterpenoid indole alkaloid, has hypoglycemic and antioxidant effects. Objectives: This research assessed the impact of vincamine on testicular dysfunction in alloxan-induced male rats by measuring fasting blood glucose, oxidative stress, seminal analysis, and histological examination of the testis. Methods: Wister-albino male rats were randomized into the following groups at random: Untreated-healthy, untreated-DM, vincamine-treated (20 mg/kg) DM, vincamine-treated (40 mg/kg) DM, and clomiphene-treated DM (5 mg/kg). On day 14, rats were sacrificed, and semen/blood samples were collected. Sperm count, motility, and morphological abnormalities were noted by microscopic examination. The testis was examined histopathologically and assessed using Johnsen’s score. Results: Compared with the untreated diabetic group, a dosage of 40 mg/kg vincamine generate a significant reduction in fasting blood sugar (FBG). Compared with the untreated diabetic group, the vincamine-treated rats produced greater plasma testosterone levels and Johnsen scores. In the vincamine 20 mg/kg group, sperm concentration was higher than in the vincamine 40 mg/kg group. Conclusions: It is possible that vincamine has a potential preventive effect against diabetes-related reproductive problems attributable to its antioxidant activity and capacity to restore testicular steroidogenesis

Oral Cavity Beta-Defensin Levels Are Regulated Differently during Radiotherapy in Head and Neck Cancer Patients

Background: Human beta-defensins (hBDs) are small cationic peptides of the epithelium with broad antimicrobial and immune response-regulatory activities. hBDs are also related to oncogenesis, and their secretion profiles are affected by radiotherapy treatment. The present study aimed to investigate the oral cavity hBD 1-3 levels in head and neck cancer patients and its relation to radiotherapy treatment. Methods: Sixteen head and neck cancer patients (all with a history of smoking) were included in this study. Periodontal parameters were measured before radiotherapy, and medical information was collected from registries. Oral rinses of the patients were collected before radiotherapy; on the 1st, 3rd, and 6th weeks of radiotherapy; and the 1st month following the end of radiotherapy. hBD 1–3 levels were measured using ELISA. Results: Oral hBD-1 levels increased during radiotherapy at week 6 (p = 0.019). hBD-1 levels returned to pretreatment levels after the end of radiotherapy. No significant change was detected for hBD-2 or hBD-3 levels during or after radiotherapy. Conclusions: The constant expression of hBD-1, which is distinct from the infection and inflammation-dependent expression profiles of hBD-2 and hBD-3, may explain why this peptide is the only one affected by radiotherapy

Evaluation of the effect of frozen ejaculate and frozenTesticular sperm results on inrtacytoplasmic sperm injection (ICSI) parameters

Amaç: Çalışmamızda, dondurulmuş ejekülat ve dondurulmuş testiküler spermin İntrasitoplaz - mik Sperm Enjeksiyonu (ICSI) sonuçları üzerine etkisinin araştırılması amaçlanmıştır. Gereç ve Yöntemler: Çalışmamızda 11.10.2016- 12.09.2017 tarihleri arasında infertilite nedeniyle ICSI tedavisine alınan ve spermleri dondurulan 36 çift çalışmaya alınmıştır. Hastaların 14 tanesine ejekülat sperm kriyoprezervasyonu, 22 tanesine de micro testiküler sperm ekstraksiyonu (TESE) sperm kriyoprezervasyonu gerçekleştirilmiştir. İki grubun ICSI sonuçları (fertilizasyon oranı, embriyo gelişme oranı ve gebelik oranları) karşılaştırılmıştır. Bulgular: Sperm parametreleri değerlendirildi- ğinde ejekülat ve TESE spermlerinde dondurma ön- cesi ve dondurma sonrası toplam motilite ve canlılık oranları arasında istatistiksel bir fark belirlenme - miştir (>0.05). Fertilizasyon oranları, implantasyon oranları ve embriyo gelişme oranları arasında ista - tistiksel olarak anlamlı bir fark gözlemlenmemiştir (>0.05). Gebelik oranları ise dondurulmuş ejekülat grubunda dondurulmuş testiküler sperm grubuna oranla istatistiksel olarak anlamlı derecede yüksek bulunmuştur ( 0.05). When ICSI parameteres were compared nostatistically signifi - cant difference were observed between fertilization rates, implantation rates and embryo development rates (> 0.05). But pregnancy rates were found sta - tistically significantly higher in frozen ejaculate group than frozen testicular sperm group (<0.05). Conclusion: Although sperm cryopreservation has been used in ICSI treatments for many years, re- search and debate on the effectiveness of the method continues. According to our results frozen testicular sperm had no adverse effect on ICSI parameteres but we analyzed a significant decrease in pregnancy rates. This may be partially explained by the role of sperm in the implantation process. In order to dem- onstrate this effect and to elucidate the mechanisms involved in the implantation process, molecular studies with larger patient groups are needed

Database for CO2 separation performances of MOFs based on computational materials screening

Metal-organic frameworks (MOFs) are potential adsorbents for CO2 capture. Because thousands of MOFs exist, computational studies become very useful in identifying the top performing materials for target applications in a time-effective manner. In this study, molecular simulations were performed to screen the MOF database to identify the best materials for CO2 separation from flue gas (CO2/N-2) and landfill gas (CO2/CH4) under realistic operating conditions. We validated the accuracy of our computational approach by comparing the simulation results for the CO2 uptakes, CO2/N-2 and CO2/CH4 selectivities of various types of MOFs with the available experimental data. Binary CO2/N-2 and CO2/CH4 mixture adsorption data were then calculated for the entire MOF database. These data were then used to predict selectivity, working capacity, regenerability, and separation potential of MOFs. The top performing MOF adsorbents that can separate CO2/N-2 and CO2/CH4 with high performance were identified. Molecular simulations for the adsorption of a ternary CO2/N-2/CH4 mixture were performed for these top materials to provide a more realistic performance assessment of MOF adsorbents. The structure-performance analysis showed that MOFs with Delta Q(st)(0) > 30 kJ/mol, 3.8 angstrom 1 g/cm(3) are the best candidates for selective separation of CO2 from flue gas and landfill gas. This information will be very useful to design novel MOFs exhibiting high CO2 separation potentials. Finally, an online, freely accessible database https://cosmoserc.ku.edu.tr was established, for the first time in the literature, which reports all of the computed adsorbent metrics of 3816 MOFs for CO2/N-2, CO2/CH4, and CO2/N-2/CH4 separations in addition to various structural properties of MOFs.European Research Counci

Oral Cavity Calprotectin and Lactoferrin Levels in Relation to Radiotherapy

Background: Lactoferrin, an iron-binding glycoprotein, and calprotectin, a calcium binding protein, are sensitive markers of inflammation and their fecal levels increase during radiotherapy of prostate cancer patients. With this background, we analyzed mouthrinse calprotectin and lactoferrin levels of head- and neck-cancer patients before, during and after radiotherapy. Methods: Twenty cancer patients (mean age 55.85 ± 15.01, 80% male), who had been planned to undergo radiotherapy to the head and neck area, were included in this study. Mouthrinse samples were collected before radiotherapy, at the 3rd and 6th weeks of radiotherapy and 4 weeks after the radiotherapy. Mouthrinse samples were analyzed for calprotectin and lactoferrin using commercial ELISA kits. Results: Calprotectin levels increased significantly during radiotherapy (p = 0.022). Both markers, lactoferrin (p = 0.011) and calprotectin (p = 0.006), decreased significantly after the treatment. Conclusions: Present study results may suggest that the elevations in calprotectin and lactoferrin levels during radiotherapy reflect the increased and emerging inflammatory environment in the oral cavity, thus may increase the risk of periodontal disease initiation or progression

Viticulture Biodiversity in Van Province

Viticulture preserved its significance from the past to the present that have been ruled in all civilization the region of Van. The presence of carbonized grape seeds in the remains of the Early Iron Age tombs and cities gives information about the history of grape cultivation in Van and its vicinities. However, many of the local varieties described by the elderly are now unfortunately not seen in large areas. Some of the genotypes are no longer encountered, while many genotypes are observed in a few vineyards with a few vines. The grape genetic resources except Erciş variety in the region are threatened with extinction. In spite of many ecological factors that restrict crop production in the region, vineyard has existed for thousands of years and urgent precautions have to be taken to protect this genetic heritage bearing grape landraces close to standard genotypes. The region has been investigated by many researchers for many years and the determined local varieties have been investigated in detail in terms of morphological and pomological characteristics, chemical contents and nutrients and defined in terms of molecular or ampelographic aspects in different studies. With this review, it is aimed to recover the knowledge of these genotypes in a single study in using scientific studies made up to this day in the region. So that it is aimed to lead the steps to be taken in the establishment of a gene pool composed of these local varieties which are under the risk of extinction is increasing day by day. The study also includes information on local adaptations of some standard grape cultivars that have been planted in previous years

Oral Cavity Calprotectin and Lactoferrin Levels in Relation to Radiotherapy

Background: Lactoferrin, an iron-binding glycoprotein, and calprotectin, a calcium binding protein, are sensitive markers of inflammation and their fecal levels increase during radiotherapy of prostate cancer patients. With this background, we analyzed mouthrinse calprotectin and lactoferrin levels of head- and neck-cancer patients before, during and after radiotherapy. Methods: Twenty cancer patients (mean age 55.85 ± 15.01, 80% male), who had been planned to undergo radiotherapy to the head and neck area, were included in this study. Mouthrinse samples were collected before radiotherapy, at the 3rd and 6th weeks of radiotherapy and 4 weeks after the radiotherapy. Mouthrinse samples were analyzed for calprotectin and lactoferrin using commercial ELISA kits. Results: Calprotectin levels increased significantly during radiotherapy (p = 0.022). Both markers, lactoferrin (p = 0.011) and calprotectin (p = 0.006), decreased significantly after the treatment. Conclusions: Present study results may suggest that the elevations in calprotectin and lactoferrin levels during radiotherapy reflect the increased and emerging inflammatory environment in the oral cavity, thus may increase the risk of periodontal disease initiation or progression

Antiproliferative and apoptotic effects of onobrychis albiflora extract on HCT-116 cells

In this study, the cytotoxic effects of the extracts of methanol: water (80:20) prepared from the above-ground parts of the varieties of Onobrychis albiflora Hub.-Mor., Onobrychis argyrea Boiss. subsp. argyrea, Onobrychis galegifolia Boiss. and Onobrychis tournefortii (Willd.) Desv. species to HCT-116 cells were investigated. With cytotoxicity analysis that with these species inhibitor concentrations (IC50) which resulted in a 50% reduction in the proliferation of HCT-116 cells were identified. In continuation of the study; the antiproliferative and apoptotic effects of Onobrychis albiflora extract on HCT-116 cells were evaluated by Caspase 3, Annexin V / PI Apoptosis / Necrosis analysis, Apopxin Green and 7-AAD Apoptosis / Necrosis analysis. The antiproliferative, apoptotic and necrotic effects of Onobrychis albiflora extract on HCT-116 cells also were determined

Tissue factor and vascular endothelial growth factor in detecting thromboembolic complications in diabetic atherosclerotic patients

BackgroundAtherosclerosis, which is one of the leading causes of death all over the world, can create major or minor thromboembolic complications with the exponentially increasing diabetic status. Despite all the studies, the mechanism by which endothelial damage in atherosclerosis is triggered in diabetic setting is still not fully understood. MethodsIn this study, tissue factor (TF), which is thought to act together in the formation of vasular endothelial growth factor (VEGF-A) and coagulopathy in diabetic atherosclerotic patients, may be an important indicator in this regard, a total of 100 cases who were undergone off-pump coronary artery bypass (OPCAB) which were at same risk group examined by dividing into diabetic status. Early postoperative process and biochemical parameters analyzed in terms of TF and VEGF-A levels measured before and after the operation. ResultsTF and VEGF-A expression of the T1DM group were statistically high compared to non-diabetics. Significantly longer hospital stays with changes in TF and VEGF-A were found in patients in the diabetic group compared to pre- and postoperatively, respectively; TF (95% CI: 0.879-0.992; p = 0.025), VEGF-A (95% CI: 0.964-0.991; p = 0.001) and hospital stay (95% CI: 1.96-7.49; p = 0.0001). Preoperatively measured carotid intima-media thickness (CT) was higher in diabetics and was significantly associated with atrial fibrillation (AF), (r = 0.873). Surgical team and protocols were same and OPCAB procedures were routinely applied to all patients in our clinic. No minor or major events were observed in any of the cases. ConclusionTF and VEGF-A values in patients with diabetic atherosclerosis may be important in the early detection of thromboembolic complications