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Morphological, electro-optical and UV-Visible spectroscopic analysis of pure cholesteric liquid crystal (CLC) was carried out and reported herein. CLC mixture was prepared using 4 wt% R1011 (chiral dopant) having helical twisting power (HTP) of 37.6 μm−1 with nematic liquid crystal (LC). An empty cell was filled with this homogenous mixture using capillary method. The prepared CLC cell shows initial focal conic (FC) stable state and switched to a see-through vertical state under the applied voltage. However, the opaque FC state of the CLC cell also converted into a perfect planar (P) state without any visible oily streak with application of pressure. Again, this transparent P state switch to the FC state by applying voltage. The maximum and minimum transmittance, operating voltage and contrast ratio etc. have also been reported. The temperature dependence phase behavior study shows that there is a slight decrease in the isotropic temperature of LC due to doping of chiral molecules. [ABSTRACT FROM AUTHOR]

Microfiltration (MF) system had potential use in purification of polyphenol compound from Fermented Red Ginger A (FRG-A) and Fermented Red Ginger B (FRG-B) for preventive drink of natural oxidation as a result of fermentation of red ginger (Zingiber officinale var. rubrum) by kombucha culture at concentrations of ginger extract of 5 and 10% (v/v), respectively. Purification process was done at stirrer rotation speed of 200, 300 and 400 rpm, fixed trans-membrane pressure (TMP) of 40 psia, and room temperature for 30 minutes. The result of research activity showed that based on total polyphenols in FRG-A and FRG-B, optimization conditions were achieved at stirrer rotation speed of 400 rpm. In these conditions, retentates of FRG-A and FRG-B gave compositions of total polyphenols of 2.085 and 2.294%, total sugars of 58.44 and 57.31 mg/mL, total solids of 11.32 and 10.56%, total acids of 0.15 and 0.17%, pH of 4.57 and 4.57, and inhibition of 82.47 and 87.40%, respectively, while permeates of FRG-A and FRG-B gave compositions of total polyphenols of 1.05 and 1.69%, total sugars of 82.27 and 83.52 mg/mL, total solids of 11.10 and 10.55%, total acids of 0.14 and 0.13%, pH of 4.66 and 4.67, inhibitions of 92.04 and 89.98%, respectively. MF membrane (0.15 µm) fitted in Stirred Microfiltration Cell (SMFC) system was able to retain total polyphenols from concentrates of FRG-A and FRG-B, namely 124.19% (1.24-folds) and 130.55% (1.30-folds), respectively, and allowing to pass in permeate of 12.90 and 69.85%, respectively compared with total polyphenols in feed. In these conditions, retentate of FRG-A and FRG-B were dominated by polyphenol compounds with molecular weight (MW) of 381.25 and 381.208 Dalton (Da.) as Diacetoxy-[6]-gingerdiol at relative intensity of 100% and 91.39%, respectively. Retentates of FRG-A and FRG-B gave volatile compounds as alcohol derivatives of 32.774 and 21.22%, acetic acid derivatives of 0.64 and 1.762%, organic acids of 10.741 and 2.69%, furan derivatives of 8.014 and 0.66%, methyl/ethyl ester of 30.805 and 54.06%, and gingerol of 0.62 and 0.94%, respectively. [ABSTRACT FROM AUTHOR]

Topological indices are numerical numbers connected to a molecule's or chemical compound's structure on a graph. These indices are frequently employed in Quantitative Structure-Activity Relationship (QSAR) research, which seeks to determine a relationship involving a molecule's structure and its chemical or biological activity. They offer a quantitative measure of the molecular structure. We define ૬ – graph index and structured attributes in this work and establish the limits, both upper and lower, associated with them for a couple topological indices as well, specifically, Redefined Third Zagreb index[2][3][4], Augmented Zagreb Index[5][6], Reciprocal Randic index[7], Redefined first Zagreb index[2][3][4] Symmetric Division Deg index[8], Sombor Index[9] of ૬ - graph. We split the work into few sections to examine constraints on ૬ - graph. First Section includes an introduction, Section two contains definitions which help to validate our primary findings and well-known topological indices, Section three contains definitions and properties of ૬ - graph. Section four includes preliminary findings about bounds for a specific graph category utilizing topological indices that have been collected. [ABSTRACT FROM AUTHOR]

Using a modified Jain-Khare semi-empirical formulation, we calculate the partial and total double differential ionization cross-sections (DDCS) of a CF3Cl molecule by electron impact. We determine the DDCS at fixed incident angles (30° and 60°) and incoming electron energies 100, 200, and 500 eV, depending on primary or secondary/ejected electron energy loss. Additionally, studies have been conducted on the angular variation of DDCS at fixed incident and secondary electron energy. Double differential ionization cross-section data are not available. [ABSTRACT FROM AUTHOR]

A water solution is allowed to flow under gravity through a horizontal capillary tube of uniform bore and small area of cross section. The molecules in contact with the wall of the capillary tube are at rest, and those along the axis of the tube flow with a maximum speed. This difference in the movement of molecules from one layer to the next inside the capillary tube resists the flow of water solution due to molecular friction of the liquid known as viscosity. The flow of water solution from one end to another of the horizontal capillary tube is due to a difference in pressure at the two ends. We perform an experiment to measure the coefficient of viscosity η and the resistance R of flow of water solutions for different concentrations c using Poiseuille's viscosity apparatus. [ABSTRACT FROM AUTHOR]

The molecular polarizabilities of 20 cobaltocene derivatives have been calculated using a new empirical approach based on the square of the sum of the atomic hybrid components (ahc), namely α (ahc) = 4 N (Σ A τ A) (Å)3. Where the summation proceeds over all atoms A=1,2,3, upto N, and N is the total number of electrons in the molecule. Common trends and patterns of behavior are recognized and discussed. The results have been compared with those calculated by using Lippincott & Stutman's method. [ABSTRACT FROM AUTHOR]

In this paper, the first time we have investigated double differential ionization cross sections (DDCS) of CF2Cl2 molecule and its fragments using the Jain-Khare semi-empirical method due to electron impact, which is relevant to multiple calculative purposes to understand the fundamental characteristics of CF2Cl2 molecule. For Double differential cross-sections, there are no comparable results to compare the current calculated findings related to the CF2Cl2 molecule; however, the calculated data may be used as reference data for future purposes. [ABSTRACT FROM AUTHOR]

Graph splicing is an extended study of splicing on deoxyribonucleic acid (DNA) molecules to counter the intricacy of explaining the idea of DNA splicing in the form of graphs instead of strings. An n-cut splicing is a type of splicing in graph splicing systems, which represents the cleavage pattern of the DNA splicing. An n-cut splicing can be applied to two types of graphs, which are unlabelled and labelled graphs. A labelled graph is a type of graph where the vertices are assigned with symbols or alphabets. After the recombination of the overhangs, the resulted labelled graphs are generated where the set of all resulted labelled graphs is called a language. This language is usually written in the form of strings containing the label of the graph without considering the position of the symbols labelled in the graph, but only the number of the symbols. In computer science, a language can be written as a regular expression where it can generate all strings in the language set. A regular expression varies the output of the generation of the strings and also helps to fix the pattern of the symbols in a specific string. Hence, in this study, the idea of n-cut splicing will be applied to labelled graph with two symbols where the graph can be denoted as a string and the position of each symbol in the graph is known. Besides, the regular expressions of the resulted labelled graph are presented. [ABSTRACT FROM AUTHOR]

Topological indices are actual numbers that are expressed in terms of graph parameters. These indexes, which can characterise various physical and chemical characteristics of molecules, were developed during investigations on molecular graphs in chemistry. In this article, we propose eccentricity-based Revan and Hyper Revan indices for some well-known graphs like Crown, Gear, Helm, Flower, and Friendship graph and their corresponding line graphs. The computation of Eccentricity based Revan and Hyper Revan indices and fitting of the regression models for the six physico-chemical properties of nine anti-malarial drugs are the main focus of this study. [ABSTRACT FROM AUTHOR]

Antimicrobial resistance is one of the world's greatest health challenges. In 2015, WHO reported that at least 700,000 people died from antimicrobial resistance. One of the natural compounds found in Indonesia and reported to have antimicrobial activity is eugenol. However, the activity of the resulting compound is still very weak, so it is necessary to modify the functional group to increase its antimicrobial activity by adding an amine group. In this study, the synthesis of Aminoalkylated eugenol compounds with the addition of morpholine (compound 1) and dimethylamine (compound 2) groups was carried out based on In Vitro and In Silico studies. In Silico method using Discovery Studio software on sensitive Staphylococcus aureus bacteria with protein code 3VOB.pdb. and resistant Staphylococcus aureus bacteria with protein code 2X3F.pdb. In addition, antibacterial activity was also tested against sensitive Eschericia coli bacteria with the protein code 2JOW.pdb. and resistant Eschericia coli bacteria with protein code 7C7O.pdb. To understand the interactions formed by the structure of the compounds confirmed by spectrophotometric analysis using MS, 1H-NMR and 13C-NMR. Eugenol without the addition of an amine group in S. aureus showed a zone of 12.2 mm and the addition of morpholine and dimethylamine significantly increased the antibacterial activity to 15.2 mm and 18.6 mm, respectively, while eugenol without the addition of an amine group in E. coli bacteria. showed a zone of 11.5 mm and the addition of morpholine and dimethylamine could significantly increase the antibacterial activity to 14.3 mm and 20 mm, respectively. The molecular docking of these compounds showed strong hydrogen bond interactions with SER186, ARG188, ASP151, HIS35, LYS150, LYS185, PHE147, with CDOCKER interaction energy of-48.84 kcal/mol. [ABSTRACT FROM AUTHOR]

Isotherms of adsorption, thermokinetics, diffirentional heat and entropy of adsorption of heptane molecules at 303 K on hybrid bionanocomposite diacetatecellulose-silica (DAC-silica) have been investigated. Isotherm of adsorption can be described by three-member equation of theory of volume filling of microspores (TVFM) from the initial part before filling, at deceleration of initial adsorption of n-heptane molecules final the time of equilibrium achievement was equaled 5,5 h and time of equilibrium was equaled 0,5 h. It was determined that differentional heat of adsorption on n-heptane molecules on DAC-silica nanocomposite is stepped and at this interaction adsorbent-adsorbate has carried out with evaluation heat 94 kJ/mol and at quantity of adsorbate more than 0,5 mmol/g interaction adsorbate-adsorbate has been observed, adsorption can be described as polymolecular. On the base of curve of differentional molar entropy has been shown that molecules of n-heptane are in solid state in adsorbent before 0,55 mmol/g. [ABSTRACT FROM AUTHOR]

A graph is a mathematical structure that can be used to model interrelationship between objects of a set. It is an important tool to represent networks of various complex systems. This paper reviews the structures and development of multidigraph and autocatalytic set (ACS) briefly. Multidigraph is a graph that contains multiple directed edges between any pair of its vertices. In other words, two vertices may be connected by more than one directed edge. An ACS is a graph where each vertex has at least one incoming link or edge. It was first used to model catalytic interactions between molecules. Then, Jain and Krishna (1998) formalized the ACS in terms of a graph. Multidigraph and ACS have been widely used to solve complex system network problems. In this paper, we have classified several classes of multidigraph, described the development of ACS and finally highlighted the relation between them. [ABSTRACT FROM AUTHOR]

Hydrilla verticillata is an aquatic plant that contains various volatile active compounds that are potential candidates for breast cancer inhibitors. Matrix Metalloprotein Proteins (MMP) are important factors in the inhibition and invasion of breast cancer cells via the mechanism of metastasis and angiogenesis. The docking of volatile active compounds in Hydrilla verticillata on MMP-2 and MMP-9 proteins has been carried out to determine the binding affinity and type of binding between the ligand and the receptor. Six volatile active compounds from Hydrilla verticillata, potentially inhibiting breast cancer cell growth, were taken from the PubChem database. Molecular docking of these compounds to MMP-2 and MMP-9 receptors (3AYU and 4H1Q) was carried out using PyRx Virtual Screening Tool and visualized using BIOVIA Discovery Studio Visualizer. The results showed that phytol, 14-methylpentadecanoic acid, 1,2-benzene dicarboxylic acid butyl octyl ester, cis-10-octadecenoic acid, trans-10-Octadecenoic acid and ergost-5-en-3-ol, 22,23-dimethyl-acetate had binding affinities of -6.3, -6.2, -7.0, -6.4, -5.7 and -8.6 kcal/mol towards 3AYU MMP-2 receptor and -4.5, -5.2, -5.7, -4.1 and -8,5 kcal/mol towards 4H1Q MMP-9 receptor. While the native ligand has a binding affinity of -8.0 and -7.8 kcal/mol. Ergost-5-en-3-ol, 22,23-dimethyl-acetate has a better binding affinity than native ligand and, according to drug-likeness analysis, fulfill Lipinski's and Veber's rules with bioavailability score of 0.55. So, it can be concluded that these compounds have the potential as anti-cancer. [ABSTRACT FROM AUTHOR]

The molecules of flavonoid derivatives were isolated experimentally and its spectral parameters were determined with the use and spectrum of adsorption, luminescence of linear dichroism and molar mass. The conditions for the manifestation of the association of the isolated pigment and the binding energy of dimeric molecules have been established. The value of the binding energy is ∼5 kcal/ mol, which corresponds to the energy of the hydrogen bond. [ABSTRACT FROM AUTHOR]

The spectral properties of (2, 3 dimethyl naphthalene) dissolved in hexane was studied at concentration [10−4, 10−3, 10−2, 5x10−2 M]. At exciting wavelength (λex = 270 nm) at room-temperature. The quantum yield decreased with increase of molar concentration because of self-absorption effect. The quantum efficiency of (2, 3 DMN) in hexane at concentration [10−4] M is equal to (qFM = 0.26) which is high compared with main material of naphthalene with Quantum Efficiency (qFM = 0.26) with the identical Excitation Wavelength and temperature because of two methyl groups substitutes. [ABSTRACT FROM AUTHOR]

The vibrational Raman and IR spectroscopic activities of molecules depend on their responses to the perturbation of light radiation upon them. These responses in turn are determined by the geometrical structures of the molecules that have been classified into different types of point group symmetries. By using group theoretical methods, the analysis of the vibrational spectroscopic activities can be done without making the full calculation on the probability amplitude integral for simple molecules. Molecules with D3h, D4h, and D5h point group symmetries had been chosen in this work to show how this group theoretical method analysis work. [ABSTRACT FROM AUTHOR]

We report on the fabrication of high-quality organic semiconducting thin films from the potent benchmark molecular compounds pentacene and C8-BTBT-C8. For organic films prepared by the floating-lens method, we observe 1D anisotropy in linear NEXAFS dichroism. Based on the molecular orientation contrast in scanning transmission x-ray microspectroscopy (STXM), azimuthal sample rotation and AFM, we can confirm a high degree of long-range molecular order. The experimental results allow for deeper insight into the presumed growth behavior, which appears to crucially depend on the nature, or more specifically, the aromaticity and volatility, of the used solvent. [ABSTRACT FROM AUTHOR]

Chromone ring which is extensively found in nature as benzo g pyrone, consists of heteroatom oxygen attached to benzene ring (4H-1-benzopyran-4-one). They are known to exhibit a wide variety of biological activities like antioxidant, antimicrobial, anti-inflammatory, neuroprotection, anti-cancer, anti-diabetic and many more. Many investigations have shown that the antioxidant properties of chromone prevents further damage like Alzheimer's disease by inhibiting MAOs and many multitargeted drugs are developed in this lead. Moreover, by preventing the release of NO•, it inhibits inflammation from some dreadful disease. Many researches have used these chromone molecules for study of antioxidant properties and to look onto the effects of various substituents on the antioxidant activities. These chromone derivatives have shown a significant enhancement in the activities by forming the metal complex of chromone. [ABSTRACT FROM AUTHOR]

Aquasomes are spherical particles having sizes range from 60 to 300 nm. These are nanoparticulate carrier systems, they are having three-layered self-assembled structures composed of a solid phase nanocrystalline core coated with an oligomeric film to which biochemically active molecules are adsorbed with or without modification. The solid core provides structural stability, while the carbohydrate coating protects against dehydration and stabilises the biochemically active molecules. Among other things, the delivery system has been used successfully to deliver insulin, haemoglobin, and enzymes such as serratopeptidase. This article discusses self-assembly principles, the challenges of maintaining the conformational integrity and biochemical activity of immobilised surface pairs, the convergence of these principles into a single functional composition, and its application in various fields of pharmaceutics [ABSTRACT FROM AUTHOR]

In this work, we present cost-effective, solution-processed, self-assembled organic materials for enhanced charge carrier selectivity for crystalline silicon (c-Si) heterojunction (SHJ) solar cells. Charge transport properties of two different phosphonic acid-based self-assembled molecules, 1H,1H,2H,2H-Perfluorooctanephosphonic acid (FOPA) and [2-(9H- Carbazol-9-yl)ethyl]phosphonic acid (2PACz), are investigated. Interface barrier height modification is achieved by utilizing FOPA and 2PACz between c-Si and the metal electrode at electron-selective contacts. These molecules are applied as dopant-free electron-selective contact in SHJ solar cells. Moreover, the thermal stabilities of organic layers are investigated. A promising efficiency of 16.5%, which is stable upon annealing at 200 °C is achieved for SHJ solar cell with FOPA electron-selective contact. [ABSTRACT FROM AUTHOR]

Rheumatoid arthritis (RA) is one of the major disorders in an autoimmune category and it is caused due to body's own defense system with respect to self-recognizing as foreign entities. Cytokines play an important role in starting any particular immune response against foreign bodies which further leads to inflammation. Messengers involved in these disorders have opened a window for the development of new therapies and drug molecules. In this current study, we have explored, specifically the role of IL-6 in RA and interaction of novel drug molecules on the basis of few features namely interaction energies, similarity index of drugs and different poses. The ligands such as CF-101, HCV-086, Raltitrexed were shown to be exhibited more potent inhibitory role against IL-6 protein. The docked poses of these ligands corresponds perfectly at the active site with the maximum possibilities of H-bonds interactions, for instance the energy values of H-bonds of Adenosine, OPC-6535, Calanolide, Aleglitazor and (2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino] propanamide is -100.107 kJ mol−1, -129.06 kJ mol−1, -93.454 kJ mol−1, -122.039 kJ mol−1 and -90.139 kJ mol−1, respectively. Thus, this study highlights the use of ligands as a potential inhibitor of IL-6 protein and acts as effective multi-targeting drugs against RA and diseases associated with it. [ABSTRACT FROM AUTHOR]

The results of the study of the catalytic properties of the "metal-carbon" systems using the method of surface ionization of CsCl molecules are presented. By the example of the Ir-C system it is shown that the poisoning effect of the same poison (carbon) strongly depends on the structure of the layer formed on the catalyst. In metals that do not form bulk carbides, a monolayer of carbon completely poisons the catalytic properties of these metals. It was shown that individual samarium atoms and clusters deposited on iridium covered by a graphite monolayer lead to the effective catalytic dissociation of CsCl molecules. The mechanism of formation of a carbon film on the surface of metal obtained by diffusion from the volume, which differs from the mechanism of formation of a carbon film obtained on the surface of metal by adsorption, is elucidated. [ABSTRACT FROM AUTHOR]

Patchouli (Pogostemon cablin Benth.) is a plant that produces essential oils to be used for cosmetics, soap, antiseptic, perfume, pharmaceutical, insecticide and aromatherapy industries. One of the products produced from the patchouli plant is patchouli oil. This study aims to determine the content of chemical compounds contained in the essential oil of patchouli using the GC-MS analysis method to determine the molecular structure of the compound and separate the fractions in patchouli oil. Another method is the FT-IR analysis method to identify the functional groups contained in patchouli oil. The chemical properties of patchouli oil from the Blado area, Batang Indonesia, are traditionally distilled from fresh patchouli leaves and stems. The results of the GCMS analysis showed that there were 10 compounds with 4 peaks of dominant components which were the constituents of patchouli essential oil, namely Patchouli Alcohol (39.46 %), Delta-Guaiene (21.51%), Alpha Guaiene (20.13%), Alpha-patchoulena (9.01%). In the FTIR results carried out in the range of 4000-450 cm-1, various functional groups such as C=C, –CH2, C-H, C=O, O-H, C-O, =C-H, and N-H. This shows that patchouli oil is rich in alcohol, aromatics, and aldehydes. [ABSTRACT FROM AUTHOR]

Molybdenum disulfide (MoS2) and nickel promoted MoS2 are increasingly used as catalyst in hydrotreating process, which involve adsorption, dissociation and formation of molecular hydrogen. The aims of this study are to investigate the adsorption, dissociation, and formation of H2 molecular over MoS2 and Ni promoted MoS2 (NiMoS) surface by using first-principles density functional theory (DFT). By utilizing climbing image nudged elastic band (CI-NEB) method, the activation energies of H2 dissociation and H2 formation are calculated. The most stable adsorption site is found in MoS2 surface. From the evaluation of H–H formation energy barrier on catalyst surface, NiMoS shows better reactivity than MoS2. [ABSTRACT FROM AUTHOR]

The melt annealing technique was utilized to synthesize SrO-ZnO-Na2B4O7−CuO glass network. The non-crystalline nature was affirmed by X-ray diffractometer measurement. The density in the current glass system increased through the crystal density of SrO is smaller as analogized to the crystal density of ZnO. The increasing density value is indicative of an increase in the average molecular mass of the compound. Density (ρ) and Vm are an inverse correlation with SrO content. UV-absorption spectra were employed to analyze the optical characteristics of the samples (UV-VIS). As the proposition of SrO raises, the band gap (Eopt) energy, which was derived from Tauc's plots, diminishes, while the dielectric constant (ε) and refractive index rise. The Lorentz-Lorenz equation is employed to compute optical basicity (Λ)), the molar polarizability (αm), and polarizability (α O 2 − ) of SZNBC samples. Basicity values increased while αm and α O 2 − values declined. The metallization < 1 samples are the 'non-metallic' character of the present samples. As per EPR investigations, the site symmetry across Cu2+ ions are tetra-gonally deformed (D4h) octahedral site lengthens over C4-axis and 푑푥2−푦2 (2B1g) is the lowest state of Cu2+ ion. The majority of bond characteristics are moderately ionic in nature. [ABSTRACT FROM AUTHOR]

Research has been carried out on the synthesis of nanosilica using gelatin as natural template by the hydrothermal method at 90°C for 24 hours. Preparation of nanosilica by gelatin (G-NS) was initiated by reacting precursor pluronic 123 with 1% gelatin at 45°C. After that, G-NS will be activated using 50 mL of 0.1 M HCL and followed by an impregnation process of TiO2 1% wt for the preparation of TiO2/G-NS adsorbent. Characterization of the sample using an XRD and FTIR. The adsorption value was determined by a UV-Vis spectrophotometer. The characterization results showed that TiO2/G-NS had amorphous properties of silica with a particle size between 0.4055 to 0.86331 nm. The TiO2/G-NS after calcination functional group based on the FTIR test showed that the absorption occurs at wave numbers 1054.86 cm-1 and 796.12 cm−1 are the form of Si-O-Si and Ti-O groups. The results of TiO2/G-NS adsorption test on three variations of Methylene Blue molecules showed the adsorption of molecules of the methylene blue type of Methylthioninium chloride has a higher adsorption capacity than Methylene Blue hydrate and Methylene Blue trihydrate because the molecular size of Methylene Blue is the smallest among other samples. The adsorption capacity values of the three molecules methylene blue were 154.9537; 142.964; 48.7836 mg/g and also make G-NS as the best candidate for remediation aquatic area from waste on the future. [ABSTRACT FROM AUTHOR]

A propose model of integrated interaction using a physical four dimensions (4D) frequency interconnection among organic molecules or compounds in herbal medicine extracted from Maluku/ Halmahera Galoba fruits (zingiberaceae spp.) is presented herein. A detail discussion of multitasking healing system in such organic integrated interaction is explained. Our calculation shows that the above mentioned theory suggests various impacts in developing multitasking herbal medicine as a simple prototype for universe control system. [ABSTRACT FROM AUTHOR]

A new homologous series of Schiff's base containing 1,3,4-oxadiazole was synthesized. An alkyloxy substituent refers to the polarizability of the molecules, so, nematic polymorphism is caused by changes in intermolecular interactions. A polarizing optical microscope(POM) was used to investigate the mesomorphic properties. All the compounds of the series show liquid crystalline properties. FT-IR, 1HNMR, were laboring to POM analysis was used to determine the liquid crystal properties and the molecular structure compounds were explained, A different of lengths of the alky chain is used to explain the mesomorphic manners of homologous compounds. [ABSTRACT FROM AUTHOR]

Disturbance of the homeostatic balance of cell growth and cell death can lead to cancerogenesis, as designated by the over-expression of anti-apoptotic genes observed in lymphomas. B-cell lymphoma 6 at BTB domain (BCL6BTB) is an oncoprotein upregulated in leukemia, amplified in breast cancer cell and plays in a broad spectrum in oncogenic various types of cancer. Therefore, in this article we report a molecular docking research of a series of chalcone-thiourea hybrid molecules which further can be used as candidate of anticancer agent under inhibition of BCL6BTB mechanism. Program DOCK 6 was used for the docking experiment. The molecular structure of protein BCL6BTB was used as the target protein (PDB: 6CQ1). Standard residue charges were calculated using the force field ff4SB method, while non-standard residue charges were calculated using the Gasteiger method. The docking experiment revealed that compound (E)-1-(4-(3-oxo-3-(3,4,5-trimethoxyphenyl) prop-1-en-1-yl) phenyl) thiourea showed better property can be used as anti-cancer candidate for para thiourea isomer, whereas compound (E)-1-(3-(3-oxo-3-phenylprop-1-en-1-yl) phenyl) thiourea is the candidate for meta thiourea isomer. In brief, para thiourea isomer exhibited better anticancer activity than meta thiourea isomer. [ABSTRACT FROM AUTHOR]

molecular structures of a series of bipyrimdine's metal-complex molecules that have attention features in different applications such industry and Scientifics. The transition through metal-bridges complexes at molecular structures a significant role on the metal–bridges interactions. Hence, we have demonstrated to use bipyrimdine's complex molecules to show the effect the metal-ligand atom on the electronics and optical properties, and to know pi-conjugated system in all attempts before/ or after replaced one carbon with nitrogen atoms in one or two the pyridine rings. We have used the Gaussian 09 package of programs (hybrid function of B3LYP) in our calculations. The results show the bandgap decreased considerably with the type of metal-ligand atoms, which appear electronic applications at various LUMO-HOMO energy gaps. The results concluded that appeared the FT-IR and UV-vis spectrum, which have viewed different behavior with type of metal complexes. [ABSTRACT FROM AUTHOR]

Topological indices of graph theory, serves as a tool to relate properties of chemical compounds and their molecular structure. In this article, the non-neighbor F-Index, Hyper Zagreb Indices and their multiplicative indices are defined and obtained for honeycomb structures. [ABSTRACT FROM AUTHOR]

In this work, we studied the formation and properties of copper nanoparticles obtained by chemical reduction of copper with tert-butylamine-borane in dilute aqueous solutions of polymers of various nature. Polyelectrolytes, nonionic and amphiphilic polymers were used as high molecular weight compounds. It was revealed that precipitates are formed in the composition of polyethylene oxide, but this polymer protects particles from oxidation. It was found that the smallest particles are formed in a solution of polyacrylic acid, but their resistance to oxidation is the lowest. Assuming poly-N- vinylpyrrolidone or polycations, sols with a particle size in the range from 3 to 12 nm are formed, which are stable to aggregation and oxidation for a long time. It is noted that nanoparticles obtained in solutions of amphiphilic polymers are most stable. [ABSTRACT FROM AUTHOR]

The study is devoted to the staging of fatigue behavior of polyetheretherketone under load and displacement control mode. The paper demonstrates the application of dynamic modulus and hysteresis loss as informative parameters that are sensitive to internal phenomena occurring in the polymer. The used approach makes it possible to identify 3 stages associated with hardening and softening or change in the orientation of molecules and the appearance of defects. For a specimen tested under load control mode (low-cycle fatigue), the change in hysteresis loss was 20% in total, while in dynamic modulus 0.1%. For a specimen tested under displacement control mode (high-cycle fatigue), the changes amounted to 1.5% for hysteresis loss and 1.8% for the dynamic modulus. [ABSTRACT FROM AUTHOR]

The calculation is implemented using a statistical approach, and it is based on the application of the test particle method (Monte Carlo). Probability of direct and reverse transition of gas molecules through the channel between turbomolecular and molecular drag stages of pump is determined. The effect of movable walls limiting the channel is taken into account. As a result of the research, the effect of geometric and dynamic parameters of the inter-stage channel on the vacuum characteristics of the interstage channel was determined. Dependencies of probability of gas molecules passing through interstage channel on relative indices determining geometry and dynamics of channel walls are given. [ABSTRACT FROM AUTHOR]

This research aims to isolate essential oils from Temu Giring (Curcuma heyneana Val. & V. Zijp) and look for compounds with molecular structures is similar to birds, namely germacrone and germacrene. Isolation of essential oil Curcuma heyneana Val. & V. Zijp done by hydro-distillation technique. A total of 5 kg of Curcuma heyneana Val. & V. Zijp was washed and blended until smooth, then mixed with water with a ratio of water with Curcuma heyneana (3: 1), then stirred until a slurry formed. The material put into a kettle distillation and installed all the equipment, such as the condenser, heater, and separator. The bottom layer of the kettle given a palm fiber to prevent crust from forming. Distillation has done with low heat for 6 hours. The essential oil obtained is separated from water by a separator. The essential oils obtained were analyzed using Gas Chromatography-Mass Spectrometry (GC-MS). The essential oil have contains the compounds germacrene B (0.95%), germacrene D (1.33%) and Germacrone (5.29%). The conclusion of this research is the hydro-distillation can isolate Curcuma heyneana Val. & V. Zijp essential oil. [ABSTRACT FROM AUTHOR]

The paper shows the effect of nitrogen and sulfur-containing additives on the antioxidant and antimicrobial properties of oil products. The geometrical and electronic characteristics of the molecules were calculated and the "structure - manifested property" relationship has been established. [ABSTRACT FROM AUTHOR]

It is shown that the mechanism of the gas molecules transfer through the lipid bilayer can be connected with the kink-solitons. They are appeared in the lipid bilayer as a result of structural changes in biomembranes. The analytical model describing the behavior of kink-solitons in the finite hydrocarbon chain is presented. The kink-solitons are formed during the folding of the erythrocyte as it moves along the microcapillaries. The equation of the kink-soliton motion is derived. This equation is numerically solved. It is shown that kink-solitons can appear in both saturated and unsaturated alkyl chains. In unsaturated chains, the soliton is "smeared out," CH2−groups vibrate around C=C bonds with a significant amplitude, taking away part of the soliton's energy. The transport of gas molecules by kink-solitons in unsaturated chains is hindered in comparison with saturated hydrocarbon chains. When the mechanical stress field changes, a sharp change in membrane permeability occurs. [ABSTRACT FROM AUTHOR]

The case k = 3 of a complete k-partite graph is called a complete tripartite graph Tp,q,r. It is a graph that its vertices are decomposed into three disjoint sets such that, no two graph vertices within the same set are adjacent. It has recently attracted much attention due to its important in several applications, especially, in chemistry where some of the molecular orbital compounds are correspondents to the tripartite graph structure. One method of capturing graph structure is through computing of the characteristic polynomial for the matrix characterization M of a graph, which is defined as the determinant | λI – M | where I is the identity matrix and λ is the variable of the polynomial. The general technique of the characteristic polynomials evaluation of graphs with large number of vertices is considered as an extremely tiresome problem when it is based on matrix, because its computational complexity is high. In this paper, a new approach for the characteristic polynomial of a complete tripartite graph Ti,i,n−2i, for n ≥ 4, based on the adjacency matrix is introduced. It shows good efficiency because it reduces the complexity and the difficulty of computation in comparing to some well-known methods especially, for the graphs with large number of vertices. [ABSTRACT FROM AUTHOR]

Thermochemical processes of gaseous molecules SrI and BaI formation, which are used in the electrothermal molecular absorption determination of iodine, were studied using the method of thermodynamic simulation. The calculations made it possible to establish that gaseous molecules SrIg and BaIg are formed during the course of the thermal decomposition of gaseous SrI2g or BaI2g, respectively. [ABSTRACT FROM AUTHOR]

Currently, the decrease in the share of produced low-viscosity oils, so-called 'light' oils and the growing demand for motor fuels necessitate the involvement into oil refining of heavy oils and oil residues. The processing of oil residues requires knowledge about thermal stability and changes in composition and structure of high-molecular components. Cracking of three high-sulfur vacuum residues is carried out in an autoclave reactor. The content of resin-asphaltene components in liquid cracking products is determined. The effect of temperature and heat treatment duration on the structural-group parameters of resins is established. Resin molecules become more condensed. They are characterized by an increase in the content of aromatic fragments and decrease in the amount of naphthenic structures and the length of aliphatic ones. [ABSTRACT FROM AUTHOR]

The composition and structure of nitrogen-containing bases isolated from the maltene fraction of the liquid products of conversion of asphaltenes of bituminous oil from the Ashalchinskoye oilfield in a supercritical hexane stream at 450°C and 15 MPa are investigated. It is shown that they are represented by a mixture of high molecular weight and low molecular weight compounds, where high molecular weight components prevail. Compared to the initial asphaltenes, their mean molecules are characterized by smaller sizes associated with a decrease in the number of structural blocks (ma = 2.3 versus 3.4), in the composition of which the number of saturated cycles is significantly reduced (Rn* = 2.8 versus 6.0). The size of the aromatic core remains virtually unchanged. (Ra* = 2.9 versus 3.4). At the same time, the internal arrangement of aromatic cores in the naphthenoaromatic system of the structural block (Cα* = 4.5 and 5.6) is preserved, which causes a high degree of screening of the nitrogen atom and, as a consequence, thermal stability of the compounds. Using the GC–MS method, C2−C6 quinolines, C2−C4 benzoquinolines, C1 dibenzoquinolines, and C16H33NO, C18H35NO, C18H37NO aliphatic amides have been identified in the nitrogen-containing bases of maltenes. [ABSTRACT FROM AUTHOR]

Some results of theoretical investigations on the "single most important reaction of combustion" are presented. We show the temperature dependence of the reaction rate coefficients when the reactant molecule is excited to the 1Δg level. The role of the competing intersystem crossing induced by the reactant H atom is briefly discussed. It is shown that the rotational energy of the O2 molecule can be completely utilized for enhancing the rate of the ground-state reaction is the O2 is in electronic ground state, but much less efficiently when it is electronically excited. [ABSTRACT FROM AUTHOR]

A theoretical model for charge transfer reaction at molecule metal interface has developed. Many solvents for charge transfer media used to knowing and discussion the effect of polarity media on flow transfer. HATNA and HATNA-CI6 molecules using to contact with Cu metal. The theoretical model discussion the mechanism of charge transfer in two system. HATNA- CI6/Cu interface show large flow charge transfer compare with HATNA /Cu. The flow charge rate increases with increases strength coupling and driving force energy and decreasing with increases transition energy. [ABSTRACT FROM AUTHOR]

In this work, we study the process of laser photolysis of NO2 molecules followed by fluorescence of NO radicals when interacting with broadband radiation from an ArF laser. It was shown that in the presence of nitrogen dioxide in the cuvette with a pressure of 1 mbar, the spectral distribution of fluorescence includes high-intensity spectral bands that correspond to optical transitions NO C2Π (v' = 0) → NO X2Π (v'' = 0-4). When helium with the ratio He / NO2 = 1000/1 mbar was added to the cuvette, intense fluorescence was observed at optical transitions from the electron-vibrational levels of NO C2Π (v' = 0) and A2∑+ (v' = 3) to the ground state X2Π (v''). [ABSTRACT FROM AUTHOR]

A series of novel benzotriazoles containing urea has been efficiently synthesized and evaluated for their antibacterial and antioxidant activities. Some of the molecules exhibited promising antibacterial activity when compared to the reference standard, Ciprofloxacin. The antioxidant activity of the synthesized compounds was found to be moderate when compared to the standard, Butylated Hydroxy Toluene (BHT). [ABSTRACT FROM AUTHOR]

In this article the graph energy value determine for particular newly synthesized 1, 2, 3- trizole from benzoxipines molecule graph structure. [ABSTRACT FROM AUTHOR]

The rotational reorientation diffusion studies of 7DAB-one in nitrile solvents have been studied using steadystate anisotropy and picosecond time decay using single photon counting technique. Rotational re-orientational times of the probe (7-DAB-one) by varying temperature was studied in nitrile series. Experimental study shows 7-DAB-one probe rotates slower in octanenitrile than in acetonitrile. SED slip limiting conditions converge closely with experimental values at higher temperature in octanenitrile solvent. NZ and ZH underestimate or overestimate the values. AW model is sufficient to describe the dielectric friction experienced by the 7-DAB-one molecule in nitrile solvents. [ABSTRACT FROM AUTHOR]

The role of interaction energy in driving planar liquid crystalline systems towards the formation of nematic phases is analyzed for a series of Gay-Berne mesogen which differs in their inter-particle interaction strengths. In an attempt to gain a deeper insight into how the Gay-Berne potential controls the inter-particle interaction and in consequence the system properties, we choose its exponents [υ, μ] as our control parameter. Isochoric-Isothermal (NVT) Monte Carlo Simulation is performed in 2 dimensions on the above systems to study their structural correlations. The correlations present in the system is studied both as a function of temperature and inter-particle interaction strength. Our results depict that the nematic ordering bears a direct relation with the increase in interaction strength while varying inversely with an increase in temperature. [ABSTRACT FROM AUTHOR]

4-Bis(dodecylbenzimidazolium) benzene (BBIC) was synthesized and its thin films have been fabricated using spin coating technique by varying spin speeds. The compound was investigated theoretically and experimentally. The HOMO and LUMO levels were determined theoretically. Thin films of BBIC compound were studied for their structural and photo-physical properties. UV-visible absorption studies showed that BBIC molecule exhibited absorption in UV region and emission at shorter wavelength in blue-violet region both in solution and solid-state form. [ABSTRACT FROM AUTHOR]