Search results for: Schiff based compound

Authors: Gurleen Kour, Mowkshi Khullar, B. K. Chandan, Parvinder Pal Singh, Kushalava Reddy Yumpalla, Gurunadham Munagala, Ram A. Vishwakarma, Zabeer Ahmed

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New chemotherapeutic compounds against multidrug-resistant Mycobacterium tuberculosis (Mtb) are urgently needed to combat drug resistance in tuberculosis (TB). Apart from in-vitro potency against the target, physiochemical properties and pharmacokinetic properties play an imperative role in the process of drug discovery. We have identified novel nitroimidazole derivatives with potential activity against mycobacterium tuberculosis. One lead candidates, MCD-017, which showed potent activity against H37Rv strain (MIC=0.5µg/ml) and was further evaluated in the process of drug development. Methods: Basic physicochemical parameters like solubility and lipophilicity (LogP) were evaluated. Thermodynamic solubility was determined in PBS buffer (pH 7.4) using LC/MS-MS. The partition coefficient (Log P) of the compound was determined between octanol and phosphate buffered saline (PBS at pH 7.4) at 25°C by the microscale shake flask method. The compound followed Lipinski’s rule of five, which is predictive of good oral bioavailability and was further evaluated for metabolic stability. In-vitro metabolic stability was determined in rat liver microsomes. The hepatotoxicity of the compound was also determined in HepG2 cell line. In vivo pharmacokinetic profile of the compound after oral dosing was also obtained using balb/c mice. Results: The compound exhibited favorable solubility and lipophilicity. The physical and chemical properties of the compound were made use of as the first determination of drug-like properties. The compound obeyed Lipinski’s rule of five, with molecular weight < 500, number of hydrogen bond donors (HBD) < 5 and number of hydrogen bond acceptors(HBA) not more then 10. The log P of the compound was less than 5 and therefore the compound is predictive of exhibiting good absorption and permeation. Pooled rat liver microsomes were prepared from rat liver homogenate for measuring the metabolic stability. 99% of the compound was not metabolized and remained intact. The compound did not exhibit cytoxicity in hepG2 cells upto 40 µg/ml. The compound revealed good pharmacokinetic profile at a dose of 5mg/kg administered orally with a half life (t1/2) of 1.15 hours, Cmax of 642ng/ml, clearance of 4.84 ml/min/kg and a volume of distribution of 8.05 l/kg. Conclusion : The emergence of multi drug resistance (MDR) and extensively drug resistant (XDR) Tuberculosis emphasize the requirement of novel drugs active against tuberculosis. Thus, the need to evaluate physicochemical and pharmacokinetic properties in the early stages of drug discovery is required to reduce the attrition associated with poor drug exposure. In summary, it can be concluded that MCD-017 may be considered a good candidate for further preclinical and clinical evaluations.

Keywords: mycobacterium tuberculosis, pharmacokinetics, physicochemical properties, hepatotoxicity

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Authors: Shittu Akinpelu, Issac Popoola

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The compound NbRhGe has been predicted to be a semiconductor with excellent mechanical properties. It is an indirect band gap material. The potential of NbRhGe for non-volatile data storage via element addition is being studied using the Density Functional Theory (DFT). Preliminary results on the electronic and magnetic properties are suggestive for their application in spintronic.

Keywords: half-metals, Heusler compound, semiconductor, spintronic

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Authors: Vinod Nair, C. Sadasivan

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Beta-lactam antibiotics are the most frequently prescribed medications in modern medicine. The antibiotic resistance by the production of enzyme beta-lactamase is an important mechanism seen in microorganisms. Resistance to beta-lactams mediated by beta-lactamases can be overcome successfully with the use of beta-lactamase inhibitors. New generations of the antibiotics contain mostly synthetic compounds, and many side effects have been reported for them. Combinations of beta-lactam and beta-lactamase inhibitors have become one of the most successful antimicrobial strategies in the current scenario of bacterial infections. Plant-based drugs are very cheap and having lesser adverse effect than synthetic compounds. The synergistic effect of eugenol acetate with beta-lactams restores the activity of beta-lactams, allowing their continued clinical use. It is reported here the enhanced inhibitory effect of phytochemical, eugenol acetate, isolated from the plant Syzygium aromaticum with beta-lactams on beta-lactamase. The compound was found to have synergistic effect with the antibiotic amoxicillin against antibiotic-resistant strain of S.aureus. The enzyme was purified from the organism and incubated with the compound. The assay showed that the compound could inhibit the enzymatic activity of beta-lactamase. Modeling and molecular docking studies indicated that the compound can fit into the active site of beta-lactamase and can mask the important residue for hydrolysis of beta-lactams. The synergistic effects of eugenol acetate with beta-lactam antibiotics may justify, the use of these plant compounds for the preparation of β-lactamase inhibitors against β-lactam resistant S.aureus.

Keywords: betalactamase, eugenol acetate, synergistic effect, molecular modeling

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Authors: Syed Asif Hassan, Syed Atif Hassan

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Multidrug-resistant Tuberculosis (MDR-TB) is an infection caused by the resistant strains of Mycobacterium tuberculosis that do not respond either to isoniazid or rifampicin, which are the most important anti-TB drugs. The increase in the occurrence of a drug-resistance strain of MTB calls for an intensive search of novel target-based therapeutics. In this context LprG (Rv1411c) a lipoprotein from MTB plays a pivotal role in the immune evasion of Mtb leading to survival and propagation of the bacterium within the host cell. Therefore, a machine learning method will be developed for generating a computational model that could predict for a potential anti LprG activity of the novel antituberculosis compound. The present study will utilize dataset from PubChem database maintained by National Center for Biotechnology Information (NCBI). The dataset involves compounds screened against MTB were categorized as active and inactive based upon PubChem activity score. PowerMV, a molecular descriptor generator, and visualization tool will be used to generate the 2D molecular descriptors for the actives and inactive compounds present in the dataset. The 2D molecular descriptors generated from PowerMV will be used as features. We feed these features into three different classifiers, namely, random forest, a deep neural network, and a recurring neural network, to build separate predictive models and choosing the best performing model based on the accuracy of predicting novel antituberculosis compound with an anti LprG activity. Additionally, the efficacy of predicted active compounds will be screened using SMARTS filter to choose molecule with drug-like features.

Keywords: antituberculosis drug, classifier, machine learning, molecular descriptors, prediction

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Authors: Sheraz Gul

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The requirements for progressing a compound to clinical trials is well established and relies on the results from in-vitro and in-vivo animal tests to indicate that it is likely to be safe and efficacious when testing in humans. The typical data package required will include demonstrating compound safety, toxicity, bioavailability, pharmacodynamics (potential effects of the compound on body systems) and pharmacokinetics (how the compound is potentially absorbed, distributed, metabolised and eliminated after dosing in humans). If the desired criteria are met and the compound meets the clinical Candidate criteria and is deemed worthy of further development, a submission to regulatory bodies such as the US Food & Drug Administration for an exploratory Investigational New Drug Study can be made. The purpose of this study is to collect data to establish that the compound will not expose humans to unreasonable risks when used in limited, early-stage clinical studies in patients or normal volunteer subjects (Phase I). These studies are also designed to determine the metabolism and pharmacologic actions of the drug in humans, the side effects associated with increasing doses, and, if possible, to gain early evidence on their effectiveness. In order to reach the above goals, we have developed a pre-clinical high throughput Absorption, Distribution, Metabolism and Excretion–Toxicity (ADME–Toxicity) panel of assays to identify compounds that are likely to meet the Lead and Candidate compound acceptance criteria. This panel includes solubility studies in a range of biological fluids, cell viability studies in cancer and primary cell-lines, mitochondrial toxicity, off-target effects (across the kinase, protease, histone deacetylase, phosphodiesterase and GPCR protein families), CYP450 inhibition (5 different CYP450 enzymes), CYP450 induction, cardio-toxicity (hERG) and gene-toxicity. This panel of assays has been applied to multiple compound series developed in a number of projects delivering Lead and clinical Candidates and examples from these will be presented.

Keywords: absorption, distribution, metabolism and excretion–toxicity , drug discovery, food and drug administration , pharmacodynamics

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Authors: Arunkumar Thirugnanasambantham, Velraj Ramalingam

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An experimental attempt has been made to study the effect of system integration by two different concentrator assisted desalting systems. The compound parabolic concentrator (CPC) and compound conical concentrator (CCC) are used in this research work. Two solar desalination systems, the single slope solar still (SSSS) and pyramid solar still (PSS), have been integrated with a CCC and compound parabolic concentrator-concentric circular tubular solar still (CPC-CCTSS). To study the effect of system integration, a thick cloth prevents the entry of sunlight into the solar still top. Additionally, the concentrator assisted desalting systems are equipped with phase change material (PCM) for enhancement. In CCC-SSSS, PCM has been filled inside copper balls and placed on the SSSS basin. The PCM is loaded in the specially designed circular trough of the tubular solar still. Here, the used concentrators and distillers are not the same. Two methodologies are followed here to produce the fresh water even while the distillers are blocked from the sunlight. They are (1) thermosyphon effect in CCC-SSSS and (2) waste heat recovery from CPC-CCTSS. The results showed that the productivity of CCC-SSSS, CCC-SSSS with PCM and CCC-SSSS (PCM) top cover shaded were found as 2680 ml / m² / day, 3240 ml / m² / day, and 1646 ml / m² / day. Similarly, the productivity of the CPC-CCTSS-PSS, CPC-CCTSS (PCM)-PSS and CPC-CCTSS (PCM)-PSS top cover shaded were found as 7160 ml / m² / day, 7346 ml / m² / day, and ml / m² / day. The productivity of the CCC-SSSS and CPC-CCTSS-PSS is examined, and conclusions are drawn such as the solar radiation blocked distillers productivity did not drop to zero.

Keywords: compound conical concentrator, compound parabolic concentrator, desalination, system integration

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Authors: Asep Sukohar, Ramadhan Triyandi, Muhammad Iqbal, Sahidin, Suharyani

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Introduction: Resveratrol is a class of bioactive chemicals found in melinjo, which has a wide range of biological actions. The purpose of this study is to determine the linarin content of the melinjo fraksi by using preparative-high-performance liquid chromatography (prep-HPLC). Method: Extraction used the soxhletation method with 96% ethanol solvent. Fractionation used ethyl acetate and ethanol in a ratio of 1:1. Tracing of linarin compound used prep-HPLC with a mobile phase ratio of distilled water: methanol (55: 45, v/v). The presence of linarin was detected using a wavelength of 215 nm. Fourier Transform Infrared (FTIR) was used to identify the functional groups of compound. Result: The retention time required to elute the ethyl acetate fraction was 2.601 minutes. Compound separation identification using Fourier Transform Infrared Spectroscopy - Quest Attenuated Total Reflectance (FTIR - QATR) has a similarity value range with standards from 0 to 1000. The elution results of the ethyl acetate fraction have similar values with the standard compounds linarin (668), resveratrol (578), and catechin (455). Conclusion: Tracing for active compound in the ethyl acetate fraction of Gnetum Gnemon L. using prep-HPLC showed a strong suspicion of the presence of linarin compound.

Keywords: Gnetum gnemon L., linarin, prep-HPLC, fraction ethyl acetate

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Authors: N. Boukabcha, Y. Megrouss, N. Benhalima, S. Yahiaoui, A. Chouaih, F. Hamzaoui

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We present the electron density analysis of organic compound 4-methyl-N-[(5- nitrothiophen-2-ylmethylidene)] aniline with chemical formula C12H10N2O2S. Indeed, determining the electrostatic properties of nonlinear optical organic compounds requires knowledge of the distribution of the electron density with high precision. On the other hand, a structural analysis is performed. Two methods are used to obtain the structure, X-ray diffraction and theoretical calculation with density functional theory (DFT). The electron density study is performed using the Mopro program1503 based on the multipolar model of Hansen and Coppens. Electron density analysis allows determination of the value and orientation of the dipole moment. The net atomic charges, electrostatic potential and the molecular dipole moment have been determined in order to understand the nature of inter- and intramolecular charge transfer. The study reveals the nature of intermolecular interactions including charge transfer and hydrogen bonds in the title compound. Crystallographic data: monoclinic system - space group P21 / n. Celle parameters: a = 4.7606 (4) Å, b = 22.415 (2) Å, c = 10.7008 (15) Å, β = 92.566 (13) 0, V = 1140.7 (2) Å3, Z = 4, R = 0.0034 for 2693 observed reflections.

Keywords: electron density, dipole moment, electrostatic potential, DFT, Mopro

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Authors: Malek Mahmoudi, Jonas Keruckas, Dmytro Volyniuk, Jurate Simokaitiene, Juozas V. Grazulevicius

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Host materials have been discovered as one of the most appealing methods for harvesting triplet states in organic materials for application in organic light-emitting diodes (OLEDs). The ideal host-guest system for emission in thermally delayed fluorescence OLEDs with 20% guest concentration for efficient energy transfer has been demonstrated in the present investigation. In this work, 3,3'-bis[9-(4-fluorophenyl) carbazole] (bFPC) has been used as the host, which induces balanced charge carrier transport for high-efficiency OLEDs.For providing a complete characterization of the synthesized compound, photophysical, photoelectrical, charge-transporting, and electrochemical properties of the compound have been examined. Excited-state lifetimes and singlet-triplet energy gaps were measured for characterization of photophysical properties, while thermogravimetric analysis, as well as differential scanning calorimetry measurements, were performed for probing of electrochemical and thermal properties of the compound. The electrochemical properties of this compound were investigated by cyclic voltammetry (CV) method, and ionization potential (IPCV) value of 5.68 eV was observed. UV–Vis absorption and photoluminescence spectrum of a solution of the compound in toluene (10-5 M) showed maxima at 302 and 405 nm, respectively. Photoelectron emission spectrometry was used for the characterization of charge-injection properties of the studied compound in solid. The ionization potential of this material was found to be 5.78 eV, and time-of-flight measurement was used for testing charge-transporting properties and hole mobility estimated using this technique in a vacuum-deposited layer reached 4×10-4 cm2 V-1s-1. Since the compound with high charge mobilities was tested as a host in an organic light-emitting diode. The device was fabricated by successive deposition onto a pre-cleaned indium tin oxide (ITO) coated glass substrate under a vacuum of 10-6 Torr and consisting of an indium-tin-oxide anode, hole injection and transporting layer(MoO3, NPB), emitting layer with bFPC as a host and 4CzIPN (2,4,5,6-tetra(9-carbazolyl)isophthalonitrile) which is a new highly efficient green thermally activated delayed fluorescence (TADF) material as an emitter, an electron transporting layer(TPBi) and lithium fluoride layer topped with aluminum layer as a cathode exhibited the highest maximum current efficiency and power efficiency of 33.9 cd/A and 23.5 lm/W, respectively and the electroluminescence spectrum showed only a peak at 512nm. Furthermore, the new bicarbazole-based compound was tested as a host in thermally activated delayed fluorescence organic light-emitting diodes are reaching luminance of 25300 cd m-2 and external quantum efficiency of 10.1%. Interestingly, the turn-on voltage was low enough (3.8 V), and such a device can be used for highly efficient light sources.

Keywords: thermally-activated delayed fluorescence, host material, ionization energy, charge mobility, electroluminescence

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Authors: Hyeongbok Kim, Lingling Zhao, Xiaohong Su

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Deep reinforcement learning has been applied to address various problems in robotics, such as autonomous driving and unmanned aerial vehicle. However, because of the sparse reward penalty for a collision with obstacles during the navigation mission, the agent fails to learn the optimal policy or requires a long time for convergence. Therefore, using obstacles and enemy agents, in this paper, we present a curriculum-based boost learning method to effectively train compound skills during multi-agent reinforcement learning. First, to enable the agents to solve challenging tasks, we gradually increased learning difficulties by adjusting reward shaping instead of constructing different learning environments. Then, in a benchmark environment with static obstacles and moving enemy agents, the experimental results showed that the proposed curriculum learning strategy enhanced cooperative navigation and compound collision avoidance skills in uncertain environments while improving learning efficiency.

Keywords: curriculum learning, hard exploration, multi-agent reinforcement learning, robotic navigation, sparse reward

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Authors: M. Fakhim Lamrani, M. Ouchri, M. Belaiche, El Kenz, M. Loulidi, A. Benyoussef

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Electronic and magnetic calculations based on density functional theory within the generalized gradient approximation for II-VI compound semiconductor TiO2 doped with single impurity Os and Mo; these compounds are a half metallic ferromagnet in their ground state with a total magnetic moment of 2 μB for both systems. Then, TiO2 doped with double impurities Os and Mo have been performed. As result, Ti1-2xOsxMoxO2 with x=0.065 is half-metallic antiferromagnets with 100% spin polarization of the conduction electrons crossing the Fermi level, without showing a net magnetization. Moreover, Ti14OsMoO32 compound is stable energetically than Ti1-xMoxO2 and Ti1-xOsxO2. The antiferromagnetic interaction in Ti1-2xOsxMoxO2 system is attributed to the double exchange mechanism, and the latter could also be the origin of their half metallic.

Keywords: diluted magnetic semiconductor, half-metallic antiferromagnetic, augmented spherical wave method

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Authors: Nihar Ranjan, Derrick Watkins, Dev P. Arya

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Current methods in the study of antibiotic activity of ribosome targeted antibiotics are dependent on cell based bacterial inhibition assays or various forms of ribosomal binding assays. These assays are typically independent of each other and little direct correlation between the ribosomal binding and bacterial inhibition is established with the complementary assay. We have developed novel high-throughput capable assays for ribosome targeted drug discovery. One such assay examines the compounds ability to bind to a model ribosomal RNA A-site. We have also coupled this assay to other functional orthogonal assays. Such analysis can provide valuable understanding of the relationships between two complementary drug screening methods and could be used as standard analysis to correlate the affinity of a compound for its target and the effect the compound has on a cell.

Keywords: bacterial resistance, aminoglycosides, screening, drugs

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Authors: M. A. Hannan, N. Matthias Neisius

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Organophosphorus compound diethyloxymethyl-9-oxa-10-phosphaphenanthrene-10-oxide (DOPAC) was applied on cotton cellulose to impart eco-friendly flame retardant property to it. Here acetal linkage was introduced rather than conventionally used ester linkage to rescue from the undurability problem of flame retardant compound. Some acidic catalysts, sodium dihydrogen phosphate (NaH2PO4), ammonium dihydrogen phosphate (NH4H2PO4) and phosphoric acid (H3PO4) were successfully used to form acetal linkage between the base material and flame retardant compound. Inspiring limiting oxygen index (LOI) value of 22.4 was found after exclusive washing treatment. A good outcome of total heat of combustion (THC) 6.05 KJ/g was found possible during pyrolysis combustion flow calorimetry (PCFC) test of the treated sample. Low temperature dehydration with sufficient amount of char residue (14.89%) was experienced in case of treated sample. In addition, the temperature of peak heat release rate (TPHRR) 343.061°C supported the expected low temperature pyrolysis in condensed phase mechanism. With the consequence of pyrolysis effects, thermogravimetric analysis (TGA) also reported inspiring weight retention% of the treated samples.

Keywords: acetal linkage, char residue, cotton cellulose, flame retardant, loi, low temperature pyrolysis, organophosphorus, THC, THRR

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Authors: Siti Rohana Mohd Yatim, Ku Halim Ku Hamid, Kamariah Noor Ismail, Zulkifli Abdul Rashid

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The aim of this study is to investigate odour emission profiles from storage of food waste and to assess the potential health risk caused by exposure to volatile compounds. Food waste decomposition process was conducted for 14 days and kept at 20°C and 30°C in self-made bioreactor. VOCs emissions from both samples were collected at different stages of decomposition starting at day 0, day 1, day 3, day 5, day 7, day 10, day 12 and day 14. It was analyzed using TD-GC/MS. Findings showed that various VOCs were released during decomposition of food waste. Compounds produced were influenced by time, temperature and the physico-chemical characteristics of the compounds. The most abundant compound released was dimethyl disulfide. Potential health risk of exposure to this compound is represented by hazard ratio, HR, calculated at 1.6 x 1011. Since HR equal to or less than 1.0 is considered negligible risk, this indicates that the compound posed a potential risk to human health.

Keywords: volatile organic compounds, decomposition process, food waste, health risk

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Authors: Le Kang

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On the research question of 'how to achieve USR', this contribution reflects the concept of university social responsibility, identify three achievement models of USR as the society - diversified model, the university-cooperation model, the government - compound model, also conduct a case study to explore characteristics of Chinese achievement model of USR. The contribution concludes with discussion of how the university, government and society balance demands and roles, make necessarily strategic adjustment and innovative approach to repair the shortcomings of each achievement model.

Keywords: modern university, USR, achievement model, compound model

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Authors: Bahareh Yousefian, Laurel Smith Stvan

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Linguistic structures have two facades: form and meaning. These structures could have either literal meaning or figurative meaning (although it could also depend on the context in which that structure appears). The literal meaning is understandable more easily, but for the figurative meaning, a word or concept is understood from a different word or concept. In linguistic structures with a figurative meaning, it’s more difficult to relate their forms to the meanings than structures with literal meaning. In these cases, the relationship between form and figurative meaning could be studied from different perspectives. Various linguists have been curious about what happens in someone’s mind to understand figurative meaning through the forms; they have used different perspectives and theories to explain this process. It has been studied through cognitive linguistics as well, in which mind and mental activities are really important. In this viewpoint, meaning (in other words, conceptualization) is considered a mental process. In this descriptive-analytic study, 20 Persian compound nouns with figurative meanings have been collected from the Persian-language Moeen Encyclopedic Dictionary and other sources. Examples include [“Sofreh Xaneh”] (traditional restaurant) and [“Dast Yar”] (Assistant). These were studied in a cognitive semantics framework using “Conceptual Blending Theory” which hasn’t been tested on Persian compound nouns before. It was noted that “Conceptual Blending Theory” could lead to the process of understanding the figurative meanings of Persian compound nouns. Many cognitive linguists believe that “Conceptual Blending” is not only a linguistic theory but it’s also a basic human cognitive ability that plays important roles in thought, imagination, and even everyday life as well (though unconsciously). The ability to use mental spaces and conceptual blending (which is exclusive to humankind) is such a basic but unconscious ability that we are unaware of its existence and importance. What differentiates Conceptual Blending Theory from other ways of understanding figurative meaning, are arising new semantic aspects (emergent structure) that lead to a more comprehensive and precise meaning. In this study, it was found that Conceptual Blending Theory could explain reaching the figurative meanings of Persian compound nouns from their forms, such as [talkative for compound word of “Bolbol + Zabani” (nightingale + tongue)] and [wage for compound word of “Dast + Ranj” (hand + suffering)].

Keywords: cognitive linguistics, conceptual blending, figurative meaning, Persian compound nouns

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Authors: Dagim Ali Hussen, Adnan A. Bekhit, Ariaya Hymete

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In this study, several pyridine derivatives were synthesized and evaluated for their in vitro antimicrobial activity against gram-positive bacteria (S. aureus and B. Cereus), gram-negative bacteria (P. aeruginosa and E. coli) and fungus (C. albican and A niger). The intermediate chalcone derivative 2a,b was synthesized by condensation of pyrazole aldehydes 1a,b with acetophenone in alcoholic KOH. Cyclization of 2a,b with ethyl cyanoacetate ad ammonium acetate resulted in pyridine carbonitrile derivatives 3a,b. Furthermore, condensation of pyridine-4-carboxaldeyhe with different amino-derivatives gave rise to pyridine derivatives 5a,b, 6a,b. The oxadiazole derivative 7a was prepared by cyclization of 6a with acetic anhydride. Characterization of the synthesized compound was performed using IR, 1H NMR, 13C NMR spectra and elemental microanalyses. The antimicrobial results revealed that compounds 5a, 6b and 7a exhibited half fold antibacterial activity compared to ampicillin, against B. cereus. On the other hand, compound 3b showed an equivalent activity compared to miconazole against candida albican (CANDAL 03) and to clotrimazole against the clinical isolate candida albican 6647. Moreover, this compound 3b was further tested for its acute toxicity profile. The results showed that oral LD50 is more that 300 mg/kg and parentral LD50 is more than 100 mg/kg. Compound 3b is a good candidate for antifungal agent with good toxicity profile, and deserves more chemical derivatization and clinical study.

Keywords: antifungal, antimicrobial, Candida albican, pyridine

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Authors: N. Cetinkaya

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The objective of the present study is to determine the critical control points during the production, transportation and storage conditions of compound feeds to be used in the Hazard Analysis Critical Control Point (HACCP) feed safety management system. A total of 40 feed samples were taken after 20 and 40 days of storage periods from the 10 dairy and 10 beef cattle farms following the transportation of the compound feeds from the factory. In addition, before transporting the feeds from factory immediately after production of dairy and beef cattle compound feeds, 10 from each total 20 samples were taken as 0 day. In all feed samples, chemical composition and total aflatoxin levels were determined. The aflatoxin levels in all feed samples with the exception of 2 dairy cattle feeds were below the maximum acceptable level. With the increase in storage period in dairy feeds, the aflatoxin levels were increased to 4.96 ppb only in a BS8 dairy farm. This value is below the maximum permissible level (10 ppb) in beef cattle feed. The aflatoxin levels of dairy feed samples taken after production varied between 0.44 and 2.01 ppb. Aflatoxin levels were found to be between 0.89 and 3.01 ppb in dairy cattle feeds taken on the 20^th day of storage at 10 dairy cattle farm. On the 40^th day, feed aflatoxin levels in the same dairy cattle farm were found between 1.12 and 7.83 ppb. The aflatoxin levels were increased to 7.83 and 6.31 ppb in 2 dairy farms, after a storage period of 40 days. These obtained aflatoxin values are above the maximum permissible level in dairy cattle feeds. The 40 days storage in pellet form in the HACCP feed safety management system can be considered as a critical control point.

Keywords: aflatoxin, beef cattle feed, compound feed, dairy cattle feed, HACCP

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Authors: Carolina Beres, Laurine Da Silva, Danielle Pereira, Ana Ribeiro, Renata Tonon, Caroline Mellinger-Silva, Karina Dos Santos, Flavia Gomes, Lourdes Cabral

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The health benefits of bioactive compounds such as phenolics are well known. The main source of these compounds are fruits and derivates. This study had the objective to study the bioacessibility of phenolic compounds from grape pomace and juçara dried extracts. For this purpose both characterized extracts were submitted to a simulated human digestion and the total phenolic content, total anthocyanins and antioxidant scavenging capacity was determinate in digestive fractions (oral, gastric, intestinal and colonic). Juçara had a higher anthocianins bioacessibility (17.16%) when compared to grape pomace (2.08%). The opposite result was found for total phenolic compound, where the higher bioacessibility was for grape (400%). The phenolic compound increase indicates a more accessible compound in the human gut. The lyophilized process had a beneficial impact in the final accessibility of the phenolic compounds being a more promising technique.

Keywords: bioacessibility, phenolic compounds, grape, juçara

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Authors: Ram Sharma, Esha Chatterjee, Santosh Kumar Guru, Kunal Nepali

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A tractable anti-lung cancer agent was identified via the installation of a Ring C expanded synthetic analogue of the alkaloid vasicinone [7,8,9,10-tetrahydroazepino[2,1-b] quinazolin-12(6H)-one (TAZQ)] as a surface recognition part in the HDAC inhibitory three-component model. Noteworthy to mention that the candidature of TAZQ was deemed suitable for accommodation in HDAC inhibitory pharmacophore as per the results of the fragment recruitment process conducted by our laboratory. TAZQ was pinpointed through the fragment screening program as a synthetically flexible fragment endowed with some moderate cell growth inhibitory activity against the lung cancer cell lines, and it was anticipated that the use of the aforementioned fragment to generate hydroxamic acid functionality (zinc-binding motif) bearing HDAC inhibitors would boost the antitumor efficacy of TAZQ. Consistent with our aim of applying epigenetic targets to the treatment of lung cancer, a strikingly potent anti-lung cancer scaffold (compound 6) was pinpointed through a series of in-vitro experiments. Notably, the compounds manifested a magnificent activity profile against KRAS and EGFR mutant lung cancer cell lines (IC50 = 0.80 - 0.96 µM), and the effects were found to be mediated through preferential HDAC6 inhibition (IC50 = 12.9 nM). In addition to HDAC6 inhibition, the compounds also elicited HDAC1 and HDAC3 inhibitory activity with an IC50 value of 49.9 nM and 68.5 nM, respectively. The HDAC inhibitory ability of compound 6 was also confirmed from the results of the western blot experiment that revealed its potential to decrease the expression levels of HDAC isoforms (HDAC1, HDAC3, and HDAC6). Noteworthy to mention that complete downregulation of the HDAC6 isoform was exerted by compound 6 at 0.5 and 1 µM. Moreover, in another western blot experiment, treatment with hydroxamic acid 6 led to upregulation of H3 acK9 and α-Tubulin acK40 levels, ascertaining its inhibitory activity toward both the class I HDACs and Class II B HDACs. The results of other assays were also encouraging as treatment with compound 6 led to the suppression of the colony formation ability of A549 cells, induction of apoptosis, and increase in autophagic flux. In silico studies led us to rationalize the results of the experimental assay, and some key interactions of compound 6 with the amino acid residues of HDAC isoforms were identified. In light of the impressive activity spectrum of compound 6, a pH-responsive nanocarrier (hyaluronic acid-compound 6 nanoparticles) was prepared. The dialysis bag approach was used for the assessment of the nanoparticles under both normal and acidic circumstances, and the pH-sensitive nature of hyaluronic acid-compound 6 nanoparticles was confirmed. Delightfully, the nanoformulation was devoid of cytotoxicity against the L929 mouse fibroblast cells (normal settings) and exhibited selective cytotoxicity towards the A549 lung cancer cell lines. In a nutshell, compound 6 appears to be a promising adduct, and a detailed investigation of this compound might yield a therapeutic for the treatment of lung cancer.

Keywords: HDAC inhibitors, lung cancer, scaffold, hyaluronic acid, nanoparticles

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Authors: Spandan Sahu, Amiya Kumar Pati, Kishanjit Kumar Khatua

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Rivers are the backbone of human civilization as well as one of the most important components of nature. In this paper, a method for predicting lateral depth-averaged velocity distribution in a two-flow braided compound channel is proposed. Experiments were conducted to study the boundary shear stress in the tip of the two flow path. The cross-section of the channel is divided into several panels to study the flow phenomenon on both the main channel and the flood plain. It can be inferred from the study that the flow coefficients get affected by boundary shear stress. In this study, the analytical solution of Shiono and knight (SKM) for lateral distributions of depth-averaged velocity and bed shear stress has been taken into account. The SKM is based on hydraulic parameters, which signify the bed friction factor (f), lateral eddy viscosity, and depth-averaged flow. While applying the SKM to different panels, the equations are solved considering the boundary conditions between panels. The boundary shear stress data, which are obtained from experimentation, are compared with CES software, which is based on quasi-one-dimensional Reynold's Averaged Navier-Stokes (RANS) approach.

Keywords: boundary shear stress, lateral depth-averaged velocity, two-flow braided compound channel, velocity distribution

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Authors: Hari Bezwada, Michelle Cheon, Ryan Divan, Hannah Escritor, Michelle Kagramian, Isha Korgaonkar, Maya MacAdams, Udgita Pamidigantam, Richard Pilny, Eleanor Race, Angadh Singh, Nathan Zhang, LeeAnn Nguyen, Fina Liotta

Abstract:

Malaria is a deadly disease caused by the Plasmodium parasite, which continues to develop resistance to current antimalarial drugs. In this research project, the effectiveness of numerous thiazole derivatives was explored in inhibiting the PfPKG, a crucial part of the Plasmodium life cycle. This study involved the synthesis of six thiazole-derived amides to inhibit the PfPKG pathway. Nuclear Magnetic Resonance (NMR) spectroscopy and Infrared (IR) spectroscopy were used to characterize these compounds. Furthermore, AutoDocking software was used to predict binding affinities of these thiazole-derived amides in silico. In silico, compound 6 exhibited the highest predicted binding affinity to PfPKG, while compound 5 had the lowest affinity. Compounds 1-4 displayed varying degrees of predicted binding affinity. In-vitro, it was found that compound 4 had the best percent inhibition, while compound 5 had the worst percent inhibition. Overall, all six compounds had weak inhibition (approximately 30-39% at 10 μM), but these results provide a foundation for future drug discovery experiments.

Keywords: Medicinal Chemistry, Malaria, drug discovery, PfPKG, Thiazole, Plasmodium

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Authors: Pavlo Selyshchev, Samuel Akintunde

Abstract:

A theoretical approach to consider formation of chemical compound layer at the interface between initial substances A and B due to the interfacial interaction and diffusion is developed. It is considered situation when speed of interfacial interaction is large enough and diffusion of A-atoms through AB-layer is much more then diffusion of B-atoms. Atoms from A-layer diffuse toward B-atoms and form AB-atoms on the surface of B-layer. B-atoms are assumed to be immobile. The growth kinetics of the AB-layer is described by two differential equations with non-linear coupling, producing a good fit to the experimental data. It is shown that growth of the thickness of the AB-layer determines by dependence of chemical reaction rate on reactants concentration. In special case the thickness of the AB-layer can grow linearly or parabolically depending on that which of processes (interaction or the diffusion) controls the growth. The thickness of AB-layer as function of time is obtained. The moment of time (transition point) at which the linear growth are changed by parabolic is found.

Keywords: phase formation, binary systems, interfacial reaction, diffusion, compound layers, growth kinetics

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Authors: Mustapha A. Tijjani, Fanna I. Abdulrahman, Irfan Z. Khan, Umar K. Sandabe, Cong Li

Abstract:

Air dried sample V. doniana after collection and identification was extracted with ethanol and further partition with chloroform, ethyl acetate and n-butanol. Ethanolic extract (11.9g) was fractionated on a silica gel accelerated column chromatography using solvents such as n-hexane, ethyl acetate and methanol. Each eluent fractions (150ml aliquots) were collected and monitored with thin layer chromatography. Fractions with similar Rf values from same solvents system were pooled together. Phytochemical test of all the fractions were performed using standard procedure. Complete elution yielded 48 fractions (150ml/fraction) which were pooled to 24 fractions base on the Rf values. It was further recombined and 12 fractions were obtained on the basis on Rf values and coded Vd1 to Vd12 fractions. Vd8 was further eluted with ethylacetate and methanol and gave fourteen sub fractions Vd8-a, -Vd8-m. Fraction Vd8-a (56mg) gave a white crystal compound coded V1. It was further checked on TLC and observed under ultraviolet lamp and was found to give a single spot. The Rf values were calculated to be 0.433. The melting point was determined using Gallenkamp capillary melting point apparatus and found to be 241-243°C uncorrected. Characterization of the isolated compound coded V1 was done using FT-infra-red spectroscopy, HNMR, 13CNMR(1and 2D) and HRESI-MS. The IR spectrum of compound V1 shows prominent peaks that corresponds to OHstr (3365cm-1) and C=0 (1652cm-1) etc. This spectrum suggests that among the functional moiety in compound V1 are the carbonyl and hydroxyl group. The 1H NMR (400 MHz) spectrum of compound V1 in DMSO-d6 displayed five singlet signals at δ 0.72 (3H, s, H-18), 0.79 (3H, s, H-19), 1.03 (3H, s, H-21), 1.04 (3H, s, H-26), 1.06 (3H, s, H-27) each integrating for three protons indicating the five methyl functional groups present in the compound. It further showed a broad singlet at δ 5.58 integrated for 1 H due to an olefinic H-atom adjacent to the carbonyl carbon atom. Three signals at δ 3.10 (d, J = 9.0 Hz, H-22), 3.59 (m, 1H, 2H-a) and 3.72 (m, 1H, 3H-e), each integrating for one proton is due to oxymethine protons indicating that three oxymethine H-atoms are present in the compound. These all signals are characteristic to the ecdysteroid skeletons. The 13C-NMR spectrum showed the presence of 27 carbon atoms, suggesting that may be steroid skeleton. The DEPT-135 experiment showed the presence of five CH3, eight CH2, and seven CH groups, and seven quaternary C-atoms. The molecular formula was established as C27H44O7 by high resolution electron spray ionization-mass spectroscopy (HRESI-MS) positive ion mode m/z 481.3179. The signals in mass spectrum are 463, 445, and 427 peaks corresponding to losses of one, two, three, or four water molecules characteristic for ecdysterone skeleton reported in the literature. Based on the spectral analysis (HNMR, 13CNMR, DEPT, HMQC, IR, HRESI-MS) the compound V1 is thus concluded to have ecdysteriod skeleton and conclusively conforms with 2β, 3β 14α, 20R, 22R, 25-hexahydroxy-5 β cholest-7-ene-6- one, or 2, 3, 14, 20, 22, 25 hexahydroxy cholest-7-ene-6-one commonly known as 20-hydroxyecdysone.

Keywords: vitex, phytochemical, purification, isolation, chromatography, spectroscopy

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Authors: Gabriel Vusanimuzi Nkomo

Abstract:

The majority of soils in communal areas of Zimbabwe are sandy and inherently infertile and sustainable cultivation is not feasible without addition of plant nutrients. Most farmers find it difficult to raise the capital required for investments in mineral fertilizer and find it cheaper to use low nutrition animal manure. An experiment was conducted to determine the effects of nitrokara biofertiliser on early growth, development and maize yield while also comparing nitrokara biofertiliser on availability of nitrogen and phosphorous in soil. The experiment was conducted at Africa University Farm. The experiment had six treatments (nitrokara +300kg/ha Compound D, nitrokara+ 300kg/ha Compound D(7N;14P;7K) + 75kg/ha Ammonium Nitrate(AN), nitrokara +300kg/ha Compound D +150kg AN, nitrokara +300kg/ha Compound D +225kg/ha AN, nitrokara +300kg/ha Compound D + 300 kg/ha AN and 0 nitrokara+300kg/ha Compound D +0 AN). Early maturing SC 403 maize (Zea mays) was inoculated with nitrokara and a compound mineral fertilizer at 300 kg/ha at planting while ammonium nitrate was applied at 45 days after planting. There were no significant differences (P > 0.05) on emergence % from 5days up to 10 days after planting using maize seed inoculated with nitrokara. Emergence percentage varied with the number of days. At 5 days the emergence % was 62% to a high of 97 % at 10 days after emergence among treatments. There were no significant differences (P > 0.05) on plant biomass on treatments 1 to 6 at 4 weeks after planting as well as at 8 weeks after planting. There were no significant differences among the treatments on the availability of nitrogen after 6 weeks (P > 0.05). However at 8 and 10 weeks after planting there were significant differences among treatments on nitrogen availability (P < 0.05). There were no significant differences among the treatments at week 6 after planting on soil pH (p > 0.05). However there were significant differences among treatments pH at weeks 9 and 12 (p < 0.05). There were significant differences among treatments on phosphorous availability at 6, 8 and 10 weeks after planting (p < 0.05). There were no significant differences among treatments on stem diameter at 3 and 6 weeks after planting (p > 0.05).However at 9 and 12 weeks after planting there were significant differences among treatments on stem diameter (p < 0.05).There were no significant differences among treatments on plant height from week 3 up to week 6 on plant height (P > 0.05).However there were significant differences among treatments at week 9 and 12 (p < 0.05). There were significant differences among treatments on days to early, 50% and 100% anthesis (P < 0.05). There were significant differences during early, 50% and 100% days to silking among the treatments (P < 0.05).Also there were significant differences during early, 50% and 100% days to silking among the treatments (P < 0.05).The study revealed that inoculation of nitrokara biofertiliser at planting with subsequent addition of ammonium nitrate has a positive effect on maize crop development and yield.

Keywords: nitrokara, biofertiliser, symbiotic, plant biomass, inoculated

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Authors: Pamita Awasthi, Kirna, Shilpa Dogra, Manu Vatsal, Ritu Barthwal

Abstract:

Doxorubicin, also known as adriamycin, is an anthracycline class of drug used in cancer chemotherapy. It is used in the treatment of non-Hodgkin’s lymphoma, multiple myeloma, acute leukemias, breast cancer, lung cancer, endometrium cancer and ovary cancers. It functions via intercalating DNA and ultimately killing cancer cells. The major side effects of doxorubicin are hair loss, myelosuppression, nausea & vomiting, oesophagitis, diarrhoea, heart damage and liver dysfunction. The minor modifications in the structure of compound exhibit large variation in the biological activity, has prompted us to carry out the synthesis of sulfonamide derivatives. Sulfonamide is an important feature with broad spectrum of biological activity such as antiviral, antifungal, diuretics, anti-inflammatory, antibacterial and anticancer activities. Structure of the synthesized compound N-(1-methyl-2-oxo-2-N-methyl anilino-ethyl)benzene sulfonamide confirmed by proton nuclear magnetic resonance (1H NMR),13C NMR, Mass and FTIR spectroscopic tools to assure the position of all protons and hence stereochemistry of the molecule. Further we have reported the binding potential of synthesized sulfonamide analogues in comparison to doxorubicin drug using Auto Dock 4.2 software. Computational binding energy (B.E.) and inhibitory constant (Ki) has been evaluated for the synthesized compound in comparison of doxorubicin against Poly (dA-dT).Poly (dA-dT) and Poly (dG-dC).Poly (dG-dC) sequences. The in vitro cytotoxic study against human breast cancer cell lines confirms the better anticancer activity of the synthesized compound over currently in use anticancer drug doxorubicin. The IC50 value of the synthesized compound is 7.12 µM where as for doxorubicin is 7.2 µ.

Keywords: Doxorubicin, auto dock, in silco, in vitro

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Authors: Bai Zhiwei, Zhang Shuxia

Abstract:

By sealing constraint, the system of nuclear fuel production penetrates a trace of air in during its service. The vapor in the air can react with material in the system and generate solid uranium compounds. These solid uranium compounds continue to accumulate and attached to the production equipment and pipeline of system, which not only affects the operation reliability of production equipment and give off radiation hazard as well after system retired. Therefore, it is necessary to select a reasonable method to remove it. Through the analysis of physicochemical properties of solid uranium compounds, halogenated fluoride compounds are selected as a cleaning agent, which can remove solid uranium compounds effectively. This paper studied the related chemical reaction under the condition of static test and results show that the selection of high fluoride halogen compounds can be removed solid uranium compounds completely. The study on the influence of reaction pressure with the reaction rate discovered a phenomenon that the higher the pressure, the faster the reaction rate.

Keywords: fluoride halogen compound, remove, radiation, solid uranium compound

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Authors: M. M. Hefnawy, A. M. A. Homoda, M. A. Abounassif, A. M. Alanazia, A. Al-Majed, Gamal A. E. Mostafa

Abstract:

PVC membrane sensors using different approach e.g. ion-pair, ionophore, and Schiff-base has been used as testing membrane sensor. Analytical applications of membrane sensors for direct measurement of variety of different ions in complex biological and environmental sample are reported. The most important step of such PVC membrane sensor is the sensing active material. The potentiometric sensors have some outstanding advantages including simple design, operation, wide linear dynamic range, relative fast response time, and rotational selectivity. The analytical applications of these techniques to pharmaceutical compounds in dosage forms are also discussed. The construction and electrochemical response characteristics of Poly (vinyl chloride) membrane sensors for moxifloxacin HCl (MOX) are described. The sensing membranes incorporate ion association complexes of moxifloxacin cation and sodium tetraphenyl borate (NaTPB) (sensor 1), phosphomolybdic acid (PMA) (sensor 2) or phosphotungstic acid (PTA) (sensor 3) as electroactive materials. The sensors display a fast, stable and near-Nernstian response over a relative wide moxifloxacin concentration range (1 ×10-2-4.0×10-6, 1 × 10-2-5.0×10-6, 1 × 10-2-5.0×10-6 M), with detection limits of 3×10-6, 4×10-6 and 4.0×10-6 M for sensor 1, 2 and 3, respectively over a pH range of 6.0-9.0. The sensors show good discrimination of moxifloxacin from several inorganic and organic compounds. The direct determination of 400 µg/ml of moxifloxacin show an average recovery of 98.5, 99.1 and 98.6 % and a mean relative standard deviation of 1.8, 1.6 and 1.8% for sensors 1, 2, and 3 respectively. The proposed sensors have been applied for direct determination of moxifloxacin in some pharmaceutical preparations. The results obtained by determination of moxifloxacin in tablets using the proposed sensors are comparable favorably with those obtained using the US Pharmacopeia method. The sensors have been used as indicator electrodes for potentiometric titration of moxifloxacin.

Keywords: potentiometry, PVC, membrane sensors, ion-pair, ionophore, schiff-base, moxifloxacin HCl, sodium tetraphenyl borate, phosphomolybdic acid, phosphotungstic acid

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Authors: Sahila Chopra, Hemdeep, Arshdeep Kaur, Raj K. Gupta

Abstract:

In recent times, we noticed an interesting and important role of non-coplanar degree-of-freedom (Φ = 00) in heavy ion reactions. Using the dynamical cluster-decay model (DCM) with Φ degree-of-freedom included, we have studied three compound systems 246Bk∗, 164Yb∗ and 105Ag∗. Here, within the DCM with pocket formula for nuclear proximity potential, we look for the effects of including compact, non-coplanar configurations (Φc = 00) on the non-compound nucleus (nCN) contribution in total fusion cross section σfus. For 246Bk∗, formed in 11B+235U and 14N+232Th reaction channels, the DCM with coplanar nuclei (Φc = 00) shows an nCN contribution for 11B+235U channel, but none for 14N+232Th channel, which on including Φ gives both reaction channels as pure compound nucleus decays. In the case of 164Yb∗, formed in 64Ni+100Mo, the small nCN effects for Φ=00 are reduced to almost zero for Φ = 00. Interestingly, however, 105Ag∗ for Φ = 00 shows a small nCN contribution, which gets strongly enhanced for Φ = 00, such that the characteristic property of PCN presents a change of behaviour, like that of a strongly fissioning superheavy element to a weakly fissioning nucleus; note that 105Ag∗ is a weakly fissioning nucleus and Psurv behaves like one for a weakly fissioning nucleus for both Φ = 00 and Φ = 00. Apparently, Φ is presenting itself like a good degree-of-freedom in the DCM.

Keywords: dynamical cluster-decay model, fusion cross sections, non-compound nucleus effects, non-coplanarity

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Authors: Yasmeen F. Pervez, Etesh K. Janghel, Santosh Kumar Sar

Abstract:

Simple and sensitive analytical thermal gradient-thin layer chromatography technique has been developed for the simultaneous determination of phenolic pesticides like carbaryl, propoxur and carbofuran. It is based on the differential migration of colored derivatives formed by the reaction of hydrolysed phenolic compound with diazotized 3, 4 dimethyl aniline on a silica gel plate. Quantitative evaluation of hydrolyzed phenolic compound is made by visual comparison of intensities of color by spectrophotometry. The color system obeys Beer’s law in the following working range in ppm : carbaryl, 0.5-6.6; propoxur, 0.8-7.2; and carbofuran, 0.2-3.3 respectively. The Molar absorptivity, Sandell’s sensitivity, Correlation coefficient have been determined. The effects of analytical parameters on migration and analysis have been evaluated. The methods are highly reproducible and have been successfully applied to determination of phenolic pesticides in environmental and biological samples.

Keywords: phenolic pesticides (carbaryl, propoxur and carbofuran), 3.4 dimethyl aniline, environmental, biological samples

Procedia PDF Downloads 379