Effects of delocalised π-electrons around the linear acenes ring (n = 1 to 7): an electronic properties through DFT and quantum chemical descriptors

Π-electrons in chemical structure are the unique part of the fundamental particles that modify many interesting properties among the organic semiconductor molecules. By comparing the ground state energy, electronic properties and chemical indices within RHF/6-311G, B3LYP/6-311(G), B3LYP/6-311G(d,p), MP2/6-311G* and Cam-B3LYP/aug-cc-pvdz basis set at level of the theory, we identify that the resonance and the inductive effect of the delocalisation of electrons around the acene molecules could be responsible for acenes electronic and chemical properties. The total energies, energy gaps, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy gaps, electron affinity and ionisation potential are close to the experimental and theoretical results. Among the chemical indices, electrophilicity (ω), electronegativity (χ) and chemical hardness (η) observed to decrease as the acenes ring increasing, whereas the softness (S) and chemical potential (μ) increase with increasing the number of carbons around the acene molecules. The study is extended to electronics and chemical properties of the acene.     

Unsteady natural convection Couette flow of heat generating/absorbing fluid between vertical parallel plates filled with porous material

The extended Brinkman Darcy model for momentum equations and an energy equation is used to calculate the unsteady natural convection Couette flow of a viscous incompressible heat generating/absorbing fluid in a vertical channel(formed by two infinite vertical and parallel plates) filled with the fluid-saturated porous medium.The flow is triggered by the asymmetric heating and the accelerated motion of one of the bounding plates.The governing equations are simplified by the reasonable dimensionless parameters and solved analytically by the Laplace transform techniques to obtain the closed form solutions of the velocity and temperature profiles.Then,the skin friction and the rate of heat transfer are consequently derived.It is noticed that,at different sections within the vertical channel,the fluid flow and the temperature profiles increase with time,which are both higher near the moving plate.In particular,increasing the gap between the plates increases the velocity and the temperature of the fluid,however,reduces the skin friction and the rate of heat transfer.     

Determination of Chlorine in Plastics via SrCl by Solid-Sampling High-Resolution Continuum Source Graphite Furnace Molecular Absorption Spectrometry

Solid sampling high resolution continuum source molecule absorption spectrometry (SS-HR-CS MAS) was applied for the determination of chlorine in plastic using the strontium monochloride (SrCl) molecule. For this purpose, 10?µL of 20?g L^?1 strontium (prepared from Sr(NO₃)₂) solution were pipetted with aqueous Cl standards or 0.05 to 4?mg of slivered plastic samples on a platform and introduced into the furnace. Chlorine was determined with the molecular absorption of SrCl at 635.862?nm using 1100?°C and 2200?°C for the pyrolysis and vaporization temperatures, respectively. Aqueous standards were used for calibration. The accuracy of the method was evaluated using a certified polyethylene reference material. The limit of detection and characteristic mass values of the method were 2.5?ng and 0.4?ng, respectively. The chlorine concentrations in various polyethylene beverage containers were determined.     

Surface energy evaluation of unhydrogenated DLC thin film deposited by thermionic vacuum arc (TVA) method

The aim of this paper is concerned with the surface energy evaluation by contact angle measurements of DLC films deposited by thermionic vacuum arc (TVA) on different substrates: glass plate, zinc foil, stainless steel and alumina foil. TVA is an original method based on a combination of the evaporation by electron bombardment and anodic arc. The evaluation of the surface free energy has been carried out by surface energy evaluation system (SEE System). The influence of the experimental conditions is also investigated.     

The Growth Factors and Cytokines of Dental Pulp Mesenchymal Stem Cell Secretome May Potentially Aid in Oral Cancer Proliferation

Background: Growth factors and cytokines responsible for the regenerative potential of the dental pulp mesenchymal stem cell secretome (DPMSC-S) are implicated in oral carcinogenesis. The impact and effects of these secretory factors on cancer cells must be understood in order to ensure their safe application in cancer patients. Objective: We aimed to quantify the growth factors and cytokines in DPMSC-S and assess their effect on oral cancer cell proliferation. Materials and methods: DPMSCs were isolated from patients with healthy teeth (n = 5) that were indicated for extraction for orthodontic reasons. The cells were characterized using flow cytometry and conditioned medium (DPMSC-CM) was prepared. DPMSC-CM was subjected to a bead-based array to quantify the growth factors and cytokines that may affect oral carcinogenesis. The effect of DPMSC-CM (20%, 50%, 100%) on the proliferation of oral cancer cells ({"type":"entrez-nucleotide","attrs":{"text":"AW123516","term_id":"6099046"}}AW123516) was evaluated using a Ki-67-based assay at 48 h. AW13516 cultured in the standard growth medium acted as the control. Results: VEGF, HCF, Ang-2, TGF-α, EPO, SCF, FGF, and PDGF-BB were the growth factors with the highest levels in the DPMSC-CM. The highest measured pro-inflammatory cytokine was TNF-α, followed by CXCL8. The most prevalent anti-inflammatory cytokine in the DPMSC-CM was IL-10, followed by TGF-β1 and IL-4. Concentrations of 50% and 100% DPMSC-CM inhibited Ki-67 expression in AW13516, although the effect was non-significant. Moreover, 20% DPMSC-CM significantly increased Ki-67 expression compared to the control. Conclusions: The increased Ki-67 expression of oral cancer cells in response to 20% DPMSC-CM indicates the potential for cancer progression. Further research is needed to identify their effects on other carcinogenic properties, including apoptosis, stemness, migration, invasion, adhesion, and therapeutic resistance.     

On Stability of $L$-Fuzzy Mappings with Related Fixed Point Results

In this paper, a general idea of Presic type $L$-fuzzy fixed point results using some weakly contractive conditions in the setting of metric space is initiated. Stability of $L$-fuzzy mappings and associated new concepts are proposed herein to complement their corresponding notions related to crisp multi-valued and single-valued mappings. Illustrative nontrivial examples are provided to support the assertions of our main results.     

EGFR and COX-2 Dual Inhibitor: The Design,Synthesis, and Biological Evaluation of Novel Chalcones

For most researchers, discovering new anticancer drugs to avoid the adverse effects of current ones, to improve therapeutic benefits and to reduce resistance is essential. Because the COX-2 enzyme plays an important role in various types of cancer leading to malignancy enhancement, inhibition of apoptosis, and tumor-cell metastasis, an indispensable objective is to design new scaffolds or drugs that possess combined action or dual effect, such as kinase and COX-2 inhibition. The start compounds A1 to A6 were prepared through the diazo coupling of 3-aminoacetophenone with a corresponding phenol and then condensed with two new chalcone series, C7–18. The newly synthesized compounds were assessed against both COX-2 and epidermal growth factor receptor (EGFR) for their inhibitory effect. All novel compounds were screened for cytotoxicity against five cancer cell lines. Compounds C9 and G10 exhibited potent EGFR inhibition with IC₅₀ values of 0.8 and 1.1 µM, respectively. Additionally, they also displayed great COX-2 inhibition with IC₅₀ values of 1.27 and 1.88 µM, respectively. Furthermore, the target compounds were assessed for their cytotoxicity against pancreatic ductal cancer (Panc-1), lung cancer (H-460), human colon cancer (HT-29), human malignant melanoma (A375) and pancreatic cancer (PaCa-2) cell lines. Interestingly, compounds C10 and G12 exhibited the strongest cytotoxic effect against PaCa-2 with average IC₅₀ values of 0.9 and 0.8 µM, respectively. To understand the possible binding modes of the compounds under investigation with the receptor cites of EGFR and COX-2, a virtual docking study was conducted.     

Synthesis of poly(vinyl alcohol-graft-hyperbranched glycerol)

We report the first example of grafting hyperbranched polyglycerol onto poly(vinyl alcohol) via ring-opening polymerisation of glycidol to prepare poly(vinyl alcohol-graft-hyperbranched glycerol) (P[(VA)-g-(hPG)]). The effects of catalyst, molecular weight of PVA, reaction temperature, water content, moles of reagent, and addition time of reagent were also investigated. P[(VA)-g-(hPG)] with various mole fractions of hPG were prepared and the degrees of substitution and branching were determined. P[(VA)-g-(hPG)] displayed decreased degree of crystallinity and also increased solubility in water, compared to PVA. P[(VA)-g-(hPG)] is shown to be a superior hair styling polymer with a curl retention value of 85% after 4 h. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2017 , 55, 3041–3047