Search results for: halogenated derivatives

Authors: Beata J. Lehka, Samuel A. Bradley, Frederik G. Hansson, Khem B. Adhikari, Daniela Rago, Paulina Rubaszka, Ahmad K. Haidar, Ling Chen, Lea G. Hansen, Olga Gudich, Konstantina Giannakou, Yoko Nakamura, Thomas Dugé de Bernonville, Konstantinos Koudounas, Sarah E. O’Connor, Vincent Courdavault, Jay D. Keasling, Jie Zhang, Michael K. Jensen

Abstract:

Monoterpenoid indole alkaloids (MIAs) represent a large class of natural plant products with marketed pharmaceutical activities against a wide range of applications, including cancer and mental disorders. Halogenated MIAs have shown improved pharmaceutical properties; however, characterisation and synthesis of new-to-nature halogenated MIAs remain a challenge in slow-growing plants with limited genetic tractability. Here, we demonstrate a platform for de novo biosynthesis of two bioactive MIAs, serpentine and alstonine, in baker’s yeast Saccharomyces cerevisiae, reaching titers of 8.85 mg/L and 4.48 mg/L, respectively, when cultivated in fed-batch micro bioreactors. Using this MIA biosynthesis platform, we undertake a systematic exploration of the derivative space surrounding these compounds and produce halogenated MIAs. The aim of the current study is to develop a fermentation process for halogenated MIAs.

Keywords: monoterpenoid indole alkaloids, Saccharomyces cerevisiae, halogenated derivatives, fermentation

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Authors: Khadidja Bellifa, Sidi Mohamed Mekelleche

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Phenols and especially halogenated phenols represent a substantial part of the chemicals produced worldwide and are known as aquatic pollutants. Quantitative structure–toxicity relationship (QSTR) models are useful for understanding how chemical structure relates to the toxicity of chemicals. In the present study, the acute toxicities of 45 halogenated phenols to Tetrahymena Pyriformis are estimated using no cost semi-empirical quantum chemistry methods. QSTR models were established using the multiple linear regression technique and the predictive ability of the models was evaluated by the internal cross-validation, the Y-randomization and the external validation. Their structural chemical domain has been defined by the leverage approach. The results show that the best model is obtained with the AM1 method (R²= 0.91, R²CV= 0.90, SD= 0.20 for the training set and R²= 0.96, SD= 0.11 for the test set). Moreover, all the Tropsha’ criteria for a predictive QSTR model are verified.

Keywords: halogenated phenols, toxicity mechanism, hydrophobicity, electrophilicity index, quantitative stucture-toxicity relationships

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Authors: Sarah Fahad Alajmi, Tamer Ezzat Youssef

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Here, we report a simple method for the direct conversion of 6-Nitro-1H-indole into N-substituted indoles via electrochemical dehydrogenative reaction with halogenated reagents under strongly basic conditions through N–R bond formation. The N-protected indoles have been prepared under moderate and scalable electrolytic conditions. The conduct of the reactions was performed in a simple divided cell under constant current without oxidizing reagents or transition-metal catalysts. The synthesized products have been characterized via UV/Vis spectrophotometry, 1H-NMR, and FTIR spectroscopy. A possible reaction mechanism is discussed based on the N-protective products. This methodology could be applied to the synthesis of various biologically active N-substituted indole derivatives.

Keywords: green chemistry, 1H-indole, heteroaromatic, organic electrosynthesis

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Authors: Aliyu Adamu, Fahrul Huyop, Roswanira Abdul Wahab, Mohd Shahir Shamsir

Abstract:

Halogenated organic compounds occur in huge amount in biosphere. This is attributable to the diverse use of halogen-based compounds in the synthesis of various industrially important products. Halogenated compound is toxic and may persist in the environment, thereby causing serious health and environmental pollution problems. L-2-haloacid dehalogenases (EC 3.8.1.2) catalyse the specific cleavage of carbon-halogen bond in L-isomers of halogenated compounds, which consequently reverse the effects of environmental halogen-associated pollution. To enhance the efficiency and utility of these enzymes, this study investigates the catalytic amino acid residues and the molecular functional mechanism of DehL, by classical molecular dynamic simulations, MM-PBSA and ab initio fragments molecular orbital (FMO) calculations. The results of the study will serve as the basis for the molecular engineering of the enzyme.

Keywords: DehL, Functional mechanism, Catalytic residues, L-2-haloacid dehalogenase

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Authors: Mohamed E. Khalifa, Adil A. Gobouri

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Potential synthesis of a series of 3-amino-4-arylazothiophene derivatives from reaction of 2-cyano-2-phenylthiocarbamoyl acetamide and the appropriate α-halogenated reagents, followed by coupling with different aryl diazonium salts (Japp-Klingemann reaction), and another series of 5-arylazo-thiazol-2-ylcarbamoyl-thiophene derivatives from base-catalyzed intramolecular condensation of 5-arylazo-2-(N-chloroacetyl)amino-thiazole with selected B-keto compounds (Thorpe-Ziegler reaction) was performed. The biological activity of the two series was studied in vitro. Their versatility for pharmaceutical purposes was reported, where they displayed remarkable activities against selected pathogenic microorganisms; Bacillus subtilize, Staphylococcus aureus (Gram positive bacteria), Escherichia coli, Pseudomonas aeruginosa (Gram negative bacteria) and Aspergillus flavus, Candida albicans (fungi) with various degrees related to their chemical structures.

Keywords: thiophene, 2-aminothiazole, compounds, antioxidant, antitumor, antimicrobial

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Authors: Sebastian Andersen, Peter N. Poulsen

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The use of basis projection in the structural dynamic analysis is frequently applied. The purpose of the method is to improve the computational efficiency, while maintaining a high solution accuracy, by projection the governing equations onto a small set of carefully selected basis vectors. The present work considers basis projection in kinematic nonlinear systems with a focus on two widely used basis vectors; the system mode shapes and their modal derivatives. Particularly the latter basis vectors are given special attention since only approximate modal derivatives have been used until now. In the present work the complete modal derivatives, derived from perturbation methods, are presented and compared to the previously applied approximate modal derivatives. The correctness of the complete modal derivatives is illustrated by use of an example of a harmonically loaded kinematic nonlinear structure modeled by beam elements.

Keywords: basis projection, finite element method, kinematic nonlinearities, modal derivatives

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Authors: Ahmed Malki

Abstract:

Breast cancer has been identified as the most lethal form of cancer today. In our study, we designed and screened 16 steviosides derivatives for their cytotoxic activities in MCF-7human breast cancer cells and normal MCF-12a cells. Our data indicated that steviosides derivatives 9 and 15 decreased cell proliferation and induced apoptosis in MCF-7 breast cancer cells more thannormal breast cells epithelial cells. Flow cytometric analysis showed that both steviosides, derivatives 9 and 15 arrested the MCF-7 cells in G1 phase, which is further confirmed by the increased expression level of p21. Moreover, both steviosides derivatives increased caspase-9 activity, and the induction of apoptosis was significantly reduced after treating cells with caspase-9 inhibitor LEHD-CHO. Both steviosides derivatives increased Caspase 3 activities and induced Parp-1 cleavage in H1299 cells. Based on previous results, we have identified two novel steviosides derivatives which provoked apoptosis in breast cancer cells by arresting cells in G1 phase and increasing caspase-9 and caspase-3 activities which merits further development and investigations.

Keywords: steviosides, breast cancer, p53, cell cycle

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Authors: Ali Gharib, Leila Vojdanifard, Nader Noroozi Pesyan

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Different Pyrazoline derivatives were synthesized by cyclization of substituted chalcone derivatives in presence of hydrazine hydrate. A series of novel 1,3,5-triaryl pyrazoline derivatives has been synthesized by the reaction of chalcone and phenylhydrazine in the presence of the Fe3O4 NPs, in high yields. The structures of compounds obtained were determined by IR and 1H NMR spectra. Fe3O4 NPs was recycled and no appreciable change in activity was noticed after three cycles.

Keywords: pyrazoline, chalcone, nanoparticles, Fe3O4, catalyst, synthesis

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Authors: Mohamed A. Ghandourah, Walied M. Alarif, Nahed O. Bawakid

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Halogenated cyclic enynes and terpenoids are commonly identified among secondary metabolites of the genus Laurencia. Laurencian acetogenins are entirly C15 non-terpenoid haloethers with different carbocyclic nuclei; a specimen of the Red Sea red alga L. obtusa was investigated for its acetogenin content. The dichloromethane extract of the air-dried red algal material was fractionated on aluminum oxide column preparative thin-layer chromatography. Three new rare C12 acetogenin derivatives (1-3) were isolated from the organic extract obtained from Laurencia obtusa, collected from the territorial Red Sea water of Saudi Arabia. The structures of the isolated metabolites were established by means of spectroscopical data analyses. Examining the isolated compounds in activated human peripheral blood mononuclear cells (PBMC) revealed potent Anti-inflammatory activity as evidenced by inhibition of NFκB and release of other inflammatory mediators like TNF-α, IL-1β and IL-6.

Keywords: Red Sea, red algae, fatty acids, spectroscopy, anti-inflammatory

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Authors: D. L. Tambe, S. Dighe Nachiket

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Objective: Depression is a common but serious illness and the phenothiazine derivatives shows prominent effect against the depression hence work was undertaken to validate this use scientifically. Material and Methods: Synthesis of phenothiazine derivatives are done by the substitution of various groups, but the basic scheme of synthesis is started with synthesis of 4-(Cyclohexylidene) Benzoic acid using PABA. After that with the further six step of synthesis of 3-(10H-phenothiazin-2-yl)-N, 5-diphenyl-4H-1, 2, 4-triazol-4-amine is done which is final product. Antidepressant activity of all the synthesized compounds was evaluated by despair swim test by using Sprague Dawley Rats. Standard drug imipramine was used as the control. In the despair swim test, all the synthesized derivatives showed antidepressant activity. Results: Among the all phenothiazine derivatives four compounds (6.6-7.2 (14H –phenyl ), 9.43 (1H OH), 8.50 (1H NH phenothiazine),6.85-8.21(14H phenyl), 8.50 (1H NH phenothiazine), 11.82 (1H – OH), 6.6-7.2 (8H –phenyl ), 9.43 (1H OH), 8.50 (1H NH phenothiazine), 4.2 (1H NH) and 6.85-8.21(8H phenyl), 8.50 (1H NH phenothiazine), 3.9 (1H NH) 11.82 (1H – OH) showed significant antidepressant activity comparing with control drug imipramine. Conclusion: Various Novel phenothiazine derivatives show more potent antidepressant activity and it plays more beneficial role in human health for the treatment of depression.

Keywords: antidepressant activities, despair swim test, phenothiazine, Sprague Dawley Rats

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Authors: Juni C. Kim, Anna R. Robuck, Douglas I. Walker

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The human exposome, which includes chemical exposures over the lifetime and their effects, is now recognized as an important measure for understanding human health; however, the complexity of the data makes the identification of environmental chemicals challenging. The goal of our project was to establish a computational workflow for the improved identification of environmental pollutants containing chlorine or bromine. Using the “pattern. search” function available in the R package NonTarget, we wrote a multifunctional script that searches mass spectral clusters from untargeted gas-chromatography high-resolution mass spectrometry (GC-HRMS) for the presence of spectra consistent with chlorine and bromine-containing organic compounds. The “pattern. search” function was incorporated into a different function that allows the evaluation of clusters containing multiple analyte fragments, has multi-core support, and provides a simplified output identifying listing compounds containing chlorine and/or bromine. The new function was able to process 46,000 spectral clusters in under 8 seconds and identified over 150 potential halogenated spectra. We next applied our function to a deidentified dataset from patients diagnosed with primary biliary cholangitis (PBC), primary sclerosing cholangitis (PSC), and healthy controls. Twenty-two spectra corresponded to potential halogenated compounds in the PSC and PBC dataset, including six significantly different in PBC patients, while four differed in PSC patients. We have developed an improved algorithm for detecting halogenated compounds in GC-HRMS data, providing a strategy for prioritizing exposures in the study of human disease.

Keywords: exposome, metabolome, computational metabolomics, high-resolution mass spectrometry, exposure, pollutants

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Authors: S. Sathiyamoorthi, P. Srinivasan, K. Suganya Devi

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Arylidene derivatives are the subclass of chalcone derivatives. Chalcone derivatives are studied widely for the past decade because of its nonlinearity. To seek new organic group of crystals which suit for fabrication of optical devices, three-member organic arylidene crystals were synthesized by using Claisen–Schmidt condensation reaction. Good quality crystals were grown by slow evaporation method. Functional groups were identified by FT-IR and FT-Raman spectrum. Optical transparency and optical band gap were determined by UV-Vis-IR studies. Thermal stability and melting point were calculated using TGA and DSC. Variation of dielectric loss and dielectric constant with frequency were calculated by dielectric measurement.

Keywords: DSC and TGA studies, nonlinear optic studies, Fourier Transform Infrared Spectroscopy, UV-vis-NIR spectra

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Authors: Adel S. El-Azab, Alaa A. M. Abdel-Aziz, Ibrahim A. Al-Suwaidan, Amer M. Alanazi

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A novel series of 2,3,6-trisubstitute quinazolinone were designed, synthesized, and evaluated for their in-vitro antitumor activity. 3 (Benzylideneamino)-6-chloro-2-p-tolylquinazolin-4(3H)-One, 2-[(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-yl)thio]-N-(3,4;5-trimethoxyphenyl) acetamide and 3-(3-benzyl-6-methyl-4-oxo-3, 4-dihydroquinazolin-2-ylthio)-N-(3,4,5-trimethoxyphenyl) propanamide have shown amazing broad spectrum antitumor activity with mean GI50; 15.8, 3.16, and 7.4 μM respectively compared to known Quinazoline Derivatives antitumor drug 5-FU mean GI50=22.6 μM.

Keywords: quinazoline derivatives, in vitro antitumor, synthesis, 5-FU, NCI

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Authors: Desta Gebretekle Shiferaw, Balakrishna Kalluraya

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Pyrazole is an aromatic five-membered heterocycle with two nitrogen and three carbon atoms in its ring structure. According to the literature, pyrazoline, pyrazole, and thiazole-containing moieties are found in various drug structures and are responsible for nearly all pharmacological effects. The pyrazoline linked to pyrazole moiety carbothioamides was synthesized via the reaction of pyrazole-bearing chalcones (3-(5-chloro-3-methyl-¹-phenyl-1H-pyrazol-4-yl)-¹-(substituted aryl) prop-2-ene-¹-one derivatives) with a nucleophile thiosemicarbohyrazide by heating in ethanol using fused sodium acetate as a catalyst. Then the carbothioamide derivatives were converted into the pyrazoline hybrid to pyrazole and thiazole derivatives by condensing with substituted phenacyl bromide in alcohol in a basic medium. Next, the chemical structure of the newly synthesized molecules was confirmed by IR, 1H-NMR, and mass spectral data. Further, they were screened for their in vitro antioxidant activity. Compared to butylated hydroxy anisole (BHA)., the antioxidant data showed that the synthesized compounds had good to moderate activity.

Keywords: pyrazoline-pyrazole carbothioamide derivatives, pyrazoline-pyrazole-thiazole derivatives, spectral studies, antioxidant activity

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Authors: G. Y. Saspugayeva, R. R. Beysenova, M. R. Khanturin, E. T. Abseitov, K. B. Massenov

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This research is devoted to the problems of rocket fuel and impact of its derivatives on environment and living things. Hydrazine derivatives are used in different spheres, in aero-space activity, medical practice, laboratory-diagnosis practice and etc. For Kazakhstan, which has the cosmodrome "Baikonur", the problem of environmental pollution by rocket fuel and its components is important issue. An unsymmetrical dimethylhydrazine is mostly used as rocket fuel for launch vehicles which has high toxicity to humans and animals referred to the World Health Organization. The question about influence of hydrazine derivatives on human organism and ways of detoxication is very actual and requires special approaches in solving these problems. In connection with this situation, we set the goal: study the negative influence of hydrazine derivatives-hydrazine sulphur, nitrosodimethylamine (NDMA), phenylhydrazine, isonicotinic acid hydrazide (IAH) on some biochemical parameters of blood, hepatobiliary system and correction of functional damages of organism with “Salsocollin” drugs.

Keywords: isonicotinic acid hydrazide (IAH), N-nitrosodimethylamine (NDMA), AlAT-alanine aminotransferase, AsAT-aspartate aminotransaminase

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Authors: Milica Karadzic, Lidija Jevric, Sanja Podunavac-Kuzmanovic, Strahinja Kovacevic, Sinisa Markov, Aleksandar Okljesa, Andrea Nikolic, Marija Sakac, Katarina Penov Gasi

Abstract:

This study considered the microbiological activity determination and molecular docking study for selected steroid derivatives of biomedical importance. Minimal inhibitory concentration (MIC) was determined for steroid derivatives against Staphylococcus aureus using macrodilution method. Some of the investigated steroid derivatives express bacteriostatic effect against Staphylococcus aureus. Molecular docking approaches are the most widely used techniques for predicting the binding mode of a ligand. Molecular docking study was done for steroid derivatives for androgen receptor negative prostate cancer cell line (PC-3) toward Human Cytochrome P450 CYP17A1. The molecules that had the smallest experimental IC50 values confirmed their ability to dock into active place using suitable molecular docking procedure. The binding disposition of those molecules was thoroughly investigated. Microbiological analysis and molecular docking study were conducted with aim to additionally characterize selected steroid derivatives for future investigation regarding their biological activity and to estimate the binding-affinities of investigated derivatives. This article is based upon work from COST Action (TD1305), supported by COST (European Cooperation and Science and Technology).

Keywords: binding affinity, minimal inhibitory concentration, molecular docking, pc-3 cell line, staphylococcus aureus, steroids

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Authors: Edson Vengesai

Abstract:

Derivative products have become essential instruments in portfolio diversification, price discovery, and, most importantly, risk hedging. Derivatives are complex instruments; their valuation, volatility implications, and real impact on the underlying assets' behaviour are not well understood. Little is documented empirically, with conflicting conclusions on how these instruments affect firm risk exposures. Given the growing interest in using derivatives in risk management and portfolio engineering, this study examines the practical impact of derivative usage on the underlying stock price exposure and systematic risk. The paper uses data from South African listed firms. The study employs GARCH models to understand the effect of derivative uses on conditional stock volatility. The GMM models are used to estimate the effect of derivatives use on stocks' systematic risk as measured by Beta and on the total risk of stocks as measured by the standard deviation of returns. The results provide evidence on whether derivatives use is instrumental in reducing stock returns' systematic and total risk. The results are subjected to numerous controls for robustness, including financial leverage, firm size, growth opportunities, and macroeconomic effects.

Keywords: derivatives use, hedging, volatility, stock price exposure

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Authors: Aparna Viswanath

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Electricity spot prices are highly volatile under optimal generation capacity scenarios due to factors such as non-storability of electricity, peak demand at certain periods, generator outages, fuel uncertainty for renewable energy generators, huge investments and time needed for generation capacity expansion etc. As a result market participants are exposed to price and volume risk, which has led to the development of risk management practices. This paper provides an overview of risk management practices by market participants in electricity markets using financial derivatives.

Keywords: financial derivatives, forward, futures, options, risk management

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Authors: Hossein Mostafavi

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A diversity of biological activities and pharmaceutical uses have been attributed to gallic acid derivatives such as antibacterial, anticancer, anti inflammatory. A series of gallic acid derivatives were synthesized, and their structure was confirmed by FT-IR, HNMR, CNMR, elemental analysis. In vitro biological activity of compounds was determined against Proteus vulgaris ATCC 7829, Escherichia coli ATCC 25922, as (Gram-negative) bacteria and bacillus cereus ATCC 11778, Staphylococus aureus ATCC 6538 as (Gram-positive) bacteria. Antibacterial susceptibility tests were done by use of the paper disc diffusion method on Mueller Hinton agar (Merck). Chloramiphenicol, Penicilline, Streptomycin and Tetracycline were standard reference antibiotics. The zone of inhibition against bacteria was measured after 24 hours at 37 °C. Compounds 3, 4, 5 were the main antibacterial compounds against Gram-negative bacteria but not Gram-positive.

Keywords: gallic acid derivatives, antibacterial, antibiotics, inhibition

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Authors: Daniel Mokatsanyane, Johnny Jansen Van Rensburg

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This paper is a concise introduction of the risk management on the water derivatives market. Water, a new commodity in the market, is one of the most important commodity on earth. As important to life and planet as crops, metals, and energy, none of them matters without water. This paper presents a brief overview of water as a tradable commodity via a new first of its kind futures contract on the Nasdaq Veles California Water Index (NQH2O) derivative instrument, TheGeneralised Autoregressive Conditional Heteroscedasticity (GARCH) statistical model will be the used to measure the water price volatility of the instrument and its performance since it’s been traded. describe the main products and illustrate their usage in risk management and also discuss key challenges with modeling and valuation of water as a traded commodity and finally discuss how water derivatives may be taken as an alternative asset investment class.

Keywords: water derivatives, commodity market, nasdaq veles california water Index (NQH2O, water price, risk management

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Authors: Jayprakash Yadav, Nivedita Patra

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Polyhydroxybutyrate (PHB) is an interesting material in the field of medical science, pharmaceutical industries, and tissue engineering because of its properties such as biodegradability, biocompatibility, hydrophobicity, and elasticity. PHB is naturally accumulated by several microbes in their cytoplasm during the metabolic process as energy reserve material. PHB can be extracted from cell biomass using halogenated hydrocarbons, chemicals, and enzymes. In this study, a cheaper and non-toxic solvent, acetone, was used for the extraction process. The different parameters like acetone percentage, and solvent pH, process temperature, and incubation periods were optimized using the Response Surface Methodology (RSM). RSM was performed and the determination coefficient (R2) value was found to be 0.8833 from the quadratic regression model with no significant lack of fit. The designed RSM model results indicated that the fitness of the response variable was significant (P-value < 0.0006) and satisfactory to denote the relationship between the responses in terms of PHB recovery and purity with respect to the values of independent variables. Optimum conditions for the maximum PHB recovery and purity were found to be solvent pH 7, extraction temperature - 43 °C, incubation time - 70 minutes, and percentage acetone – 30 % from this study. The maximum predicted PHB recovery was found to be 0.845 g/g biomass dry cell weight and the purity was found to be 97.23 % using the optimized conditions.

Keywords: acetone, PHB, RSM, halogenated hydrocarbons, extraction, bacillus subtilis.

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Authors: Mohamed Abd Esselem Dems, Souhila Laib, Nadjia Latelli, Nadia Ouddai

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In this work, we have developed QSAR model for Relative Binding Affinity (RBA) of a large diverse set of estradiol among these derivatives, the organometallic derivatives. By dividing the dataset into a training set of 24 compounds and a test set of 6 compounds. The DFT method was used to calculate quantum chemical descriptors and physicochemical descriptors (MR and MLOGP) were performed using E-Dragon. All the validations indicated that the QSAR model built was robust and satisfactory (R2 = 90.12, Q2LOO = 86.61, RMSE = 0.272, F = 60.6473, Q2ext =86.07). We have therefore apply this model to predict the RBA, for two isomers β and α wherein Mn(CO)3 complex with the aromatic ring of estradiol, and the two isomers show little appreciation for the estrogenic receptor (RBAβ = 1.812 and RBAα = 1.741).

Keywords: DFT, estradiol, haptotropic rearrangement, QSAR, relative binding affinity

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Authors: H. Florianová, J. Nešleha

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Financial derivatives are considered to be risky investment instruments which could possibly bring another financial crisis. As prevention, European Union and its member states have released new legal acts adjusting this area of law in recent years. There have been several cases in history of capital markets worldwide where it was shown that legislature may affect behavior of subjects on capital markets. In our paper we analyze main events on selected European stock exchanges in order to apply them on three chosen markets - Czech capital market represented by Prague Stock Exchange, German capital market represented by Deutsche Börse and Polish capital market represented by Warsaw Stock Exchange. We follow time series of development of the sum of listed derivatives on these three stock exchanges in order to evaluate popularity of those exchanges. Afterwards we compare newly listed derivatives in relation to the speed of development of these exchanges. We also make a comparison between trends in derivatives and shares development. We explain how a legal regulation may affect situation on capital markets. If the regulation is too strict, potential investors or traders are not willing to undertake it and move to other markets. On the other hand, if the regulation is too vague, trading scandals occur and the market is not reliable from the prospect of potential investors or issuers. We see that making the regulation stricter usually discourages subjects to stay on the market immediately although making the regulation vaguer to interest more subjects is usually much slower process.

Keywords: capital markets, financial derivatives, investors' behavior, regulation

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Authors: Fatima Doganc, Hakan Goker

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Benzimidazole moiety is an important pharmacophore and privileged structure for the medicinal chemists, since it exhibits various important biological activities. Some clinically used drugs have benzimidazole moiety, such as omeprazole, astemizole, albendazole and domperidone. 2-(4-tert-Butylphenyl)benzimidazole, is a PGC-1α transcriptional regulator shown to have beneficial effects in diabetic mice. We planned to modify the structure of this compound for developing new antidiabetic drug candidates. Hence, a series of guanidino or amidino, benzo/pyrido/pyrimidino-imidazole derivatives were freshly prepared. Mass, 1H-NMR, 13C-NMR, 2D-NMR spectroscopy techniques were used for the new derivatives to clarify their structures and their purity was controlled through the elemental analysis. Antidiabetic activity studies of the synthesized compounds are under the investigation.

Keywords: antidiabetic agents, benzimidazole, imidazopyridine, imidazopyrimidine

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Authors: Pablo Martin, Jorge Olivares, Fernando Maass

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The use of fractional derivatives to different problems in Engineering and Physics has been increasing in the last decade. For this reason, we have here considered partial derivatives when the integral is a spherical Bessel function of the first kind in both regular and modified ones simple initial conditions have been also considered. In this way, the solution has been found as a combination of hypergeometric functions. The case of a general rational value for α of the fractional derivative α has been solved in a general way for alpha between zero and two. The modified spherical Bessel functions of the first kind have been also considered and how to go from the regular case to the modified one will be also shown.

Keywords: caputo fractional derivatives, hypergeometric functions, linear differential equations, spherical Bessel functions

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Authors: Sema Şenoğlu, Sevgi Karakuş

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Hydrazone scaffold is important to design new drug groups and is found to possess numerous uses in pharmaceutical chemistry. Besides, hydrazone derivatives are also known for biological activities such as anticancer, antimicrobial, antiviral, and antifungal. Hydrazone derivatives are promising anticancer agents because they inhibit cancer proliferation and induce apoptosis. Human carbonic anhydrase IX has a high potential to be an antiproliferative drug target, and targeting this protein is also important for obtaining potential anticancer inhibitors. The protein construct was retrieved as a PDB file from the RCSB protein database. This binding interaction of proteins and ligands was performed using Discovery Studio Visualizer. In vitro inhibitory activity of hydrazone derivatives was tested against enzyme carbonic anhydrase IX on the PyRx programme. Most of these molecules showed remarkable human carbonic anhydrase IX inhibitory activity compared to the acetazolamide. As a result, these compounds appear to be a potential target in drug design against human carbonic anhydrase IX.

Keywords: cancer, carbonic anhydrase IX enzyme, docking, hydrazone

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Authors: Zebiri Saliha

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Ochratoxin A (OTA) is a mycotoxin produced by certain species of the genera Aspergillus and Penicillium, primarily found in cereals, coffee, and grapevine products. Its accumulation in the body can lead to nephrotoxic, teratogenic, immunosuppressive, and carcinogenic effects. The objective of this study is to investigate the contamination of consumed wheat and its derivatives by toxic fungi in Algeria. For this purpose, an analysis of 200 samples was conducted, including 90 samples of durum wheat and common wheat and 110 samples of wheat derivatives collected from mills (semolina and flour manufacturers). The results revealed an average fungal contamination rate ranging from 60% to 100%. The identified fungal isolates primarily belonged to the genera Aspergillus (70%), Penicillium (27.5%), Alternaria (40%), and Mucor (19.4%). The density of the fungal flora was higher in products intended for animal consumption, such as durum wheat flour (2525 CFU/g), wheat scraps (3175 CFU/g), and wheat bran (2950 CFU/g). Conversely, low fungal density was observed in fine semolina (900 CFU/g) and flour (800 CFU/g) intended for human consumption. The genus Penicillium was isolated in 46% of the analyzed samples of durum wheat derivatives and in 62.7% of the analyzed samples of common wheat derivatives. The Aspergillus genus dominated the majority of the analyzed samples. Molecular identification of Aspergillus and Penicillium isolates by sequencing ITS1-5.8S-ITS2 regions of DNAr and a part of the calmodulin (CaM) gene indicated that the species involved in the production of OTA in wheat and its derivatives were mainly Aspergillus ochraceus, A. westerdijkia, A. alliaceus, A. carbonarius, and Penicillium islandicus. The amounts of OTA produced by these species were determined by HPLC-FLD and ranged between 0,8.9 and 3033μg/g. Given that food safety and quality are major concerns today, understanding the microbial biodiversity of wheat is crucial because it is a staple food in Algeria.

Keywords: wheat derivatives, Aspergillus, microbial biodiversity, OTA

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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: Anne Elain, Magali Le Fellic

Abstract:

Halogenated Aromatic Compounds (HAC) are major organic pollutants that are detected in several environmental compartments as a result of their widespread use as solvents, pesticides and other industrial chemicals. The degradation of HAC simultaneously at low temperature and under saline conditions would be useful for remediation of polluted sites. Hence, microbial processes based on the metabolic activities of anaerobic bacteria are especially attractive from an economic and environmental point of view. Metabolites are generally less toxic, less likely to bioaccumulate and more susceptible for further degradation. Studies on biological reductive dehalogenation have largely been restricted to chlorinated compounds while relatively few have focussed on other HAC i.e., fluorinated, brominated or iodinated compounds. The objectives of the present work were to investigate the biodegradation of a mixture of triiodoaromatic molecules in industrial wastewater by an enriched bacterial consortium. Biodegradation of the mixture was studied during batch experiments in an anaerobic reactor. The degree of mineralization and recovery of halogen were monitored by HPLC-UV, TOC analysis and potentiometric titration. Providing ethanol as an electron donor was found to stimulate anaerobic reductive dehalogenation of HAC with a deiodination rate up to 12.4 mg.L-1 per day. Sodium chloride even at high concentration (10 mM) was found to have no influence on the degradation rates nor on the microbial viability. An analysis of the 16S rDNA (MicroSeq®) revealed that at least 6 bacteria were predominant in the enrichment, including Pseudomonas aeruginosa, Pseudomonas monteilii, Kocuria rhizophila, Ochrobacterium anthropi, Ralstonia pickettii and Rhizobium rhizogenes.

Keywords: halogenated aromatics, anaerobic biodegradation, deiodination, bacterial consortium

Procedia PDF Downloads 154

Authors: Hassina Harkat, Samiha Taybe, Salima Loucif, Valérie Beneteau, Patrick Pale

Abstract:

Indole and its derivatives have attracted great interest because of their importance in the synthetic organic and medicinal chemistry. They are widely used as anti hypertension, anti tubercular, anticancer activity, antiviral, Alzheimer's disease, antioxidant properties, and free radical induced lipid peroxidation. Many drugs and natural products contain indole moiety, such as the vinca alkaloids, fungal metabolites and marine natural products. Generally applicable synthetic methods for indole moiety involve ring closure to form the pyrrole. Indole derivatives can also be accessed by further functionalization of the indole nucleus. Therefore we report a mild and efficient protocol for the synthesis of analogues of indole catalyzed via zeolithe USY doped with CuI under solvent-free conditions.

Keywords: indole, zeolithe, USY-CuI, heterogeneous catalysis

Procedia PDF Downloads 560