Abstract Seed roasting is a critical step for fragrant oil as it achieves the development of aroma and flavor, but also it is the way of polycyclic aromatic hydrocarbons and other harmful substances generated. In this study, for the purpose of mimic moderate roasting as well as powerful roasting condition, five oilseeds (peanut, sesame, sunflower, rapeseed and flaxseed) were submitted to roast at six

Abstract Novel 2-amino(substituted pyrimidin-2-yl)benzimidazole and 2-amino-3,4-dihydro[1,3,5]triazino[1,2-a]benzimidazole hybrids were synthesized and evaluated for their in vitro antitumor activity at National Cancer Institute (NCI), against 60 human cell lines for primary anticancer screening. Among the tested compounds, 8 and 23 exhibited significant growth inhibition. Compound 8 was very promising

Abstract In the present work, we are reporting efficient synthesis of a series of novel fluorinated Morpholine containing benzamide derivatives and their microbial activities. In the reaction between 2-fluoro-4-morpholinobenzenamine and different substituted benzoyl chloride in presence of toluene solvent at reflux temperature to give desired products in pure form. The compounds are characterized by

Abstract The present work deals with a comparative experimental and theoretical study on a synthetic analog of biologically relevant 4H-pyran motif. We have performed spectral and structural properties of 6-amino-3-phenyl-4-(pyridin-4-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile. This compound was synthesized in 89% yield by following a simple, straightforward, and highly efficient multicomponent

Abstract The representation of chemical compounds and chemical networks with the ve-degree and ev-degree is a new idea, and it gives nice and good results of the topological descriptors. These results are utilized to relate the chemical compounds and chemical networks with their chemical properties and bioactivities. Also, the ve-degree and ev-degree topological descriptors are useful in calculation

Abstract Polycyclic aromatic hydrocarbon (PAH) and polychlorinated biphenyl (PCB) congeners in groundwater samples from selected fuel stations in Ado-Ekiti, Southwestern Nigeria, were analyzed to investigate the impact of increased anthropogenic activities. Qualitative and quantitative evaluations of the PAHs and PCBs were done using gas chromatography coupled with appropriate detectors. The PAHs concentrations

Abstract In environmental study, optimization of different factors is crucial to obtain high removal of specific pollutants. The sequence of important factors that were considered in optimization studies is less concerned, and this part is crucial before proceeding to full-scale bioremediation study. This study focuses on bioremediation of polycyclic aromatic hydrocarbons (PAHs) contaminated soil with

Abstract Review of the literature cited in documentation of hazard assessments of PAH-involved industries and PAH-containing materials combined with the results of systematic reviews and meta-analyses of the many occupational exposure studies of PAH-involved industries indicates that authoritative review bodies should revisit hazard assessments and thoroughly update the assessments and documentation

Abstract Conversion of LPG as an abundance and cheap feedstock to valuable aromatic compounds was studied over modified ZSM-5 zeolite. First, optimum reaction conditions such as temperature, wight hour space velocity (WHSV) and feedstock composition were obtained. Subsequently, Ga and Zn were used as suitable metals for catalyst promotion. Zeolite/metal ratios between 0.2 and 1%wt. were papered and

Abstract FTIR and FT-Raman of the crystallized structure of 2-{3-(4-Chlorophenyl)-5-[4-(propan-2-yl) phenyl]-4, 5-dihydro-1H-pyrazol-1-yl}-1, 3-thiazol-4(5H)-one has been recorded and vibrational contour of the compound was investigated with the succor of density functional theory. Based on the calculated frequencies, the vibrational assignments are found to be good with experimental spectra. The complete

Abstract Polycyclic aromatic hydrocarbons (PAH) are present and pervasive in the environment. Handling of the foods by the vendors is therefore likely to introduce PAHs into the meals. Quantification of PAH was made using HPLC-FID and consumption data by face–face interviews with 188 regular consumers for the vendors. Data obtained were iterated 10,000 times using palisade @risk software and results

Abstract New series of arylazo-pyrazoles and arylazopyrazolo[1,5-a]pyrimidines are designed, synthesized, and evaluated for antimicrobial activity. The structures of new compounds were supported by IR, 1H NMR, and MS spectral data. Our new synthesized compounds were screened for in vitro anti-bacterial and anti-fungal activities. It was found that most of the selected compounds exhibited antimicrobial

Abstract Water pollution by non-biodegradable materials such as plastics is a major source of concern. Here, we investigated the ability of polyethylene terephthalate (PET), high density polyethylene (HDPE), low density polyethylene (LDPE), polypropylene (PP) and polystyrene (PS) microplastics (MPs-4 mm) to adsorb benzo(a)pyrene (BaP) and pyrene (Pyr) in freshwater after 3 and 30 days. BaP was more

Abstract An efficient and rapid one-pot multicomponent synthesis of 1H-pyrazolo[1,2-b]phthalazine-5,10-diones through condensation of aldehyde, malononitrile and phthalhydrazide catalyzed by agro-waste solvent catalyst-derived water extract of mango peel ash (WEMPA) under microwave irradiation is described. Further, the catalyst is prepared from agricultural waste and characterized for elemental composition

Abstract An efficient and straightforward procedure has been developed for the synthesis of 2-amino-3-cyano-4H-pyrans via the one-pot three-component reaction of benzaldehydes, malononitrile and 1,3-dicarbonyl compounds using a new nanomagnetite-supported organocatalyst (MNP@PEG-ImOH) in aqueous media. The MNPs are fully characterized by various techniques including Fourier transform infrared spectroscopy

Abstract Topological coindices are generally utilized for quantitative structure-action relationship (QSAR) and quantitative structure property relationship (QSPR). Topological coindices are topological indices that considers the non contiguous sets of vertices. Here, we consider the accompanying some well-known topological coindices: Randic coindices, the first and second Zagreb coindices, the first

Abstract The synthesis of quinoline, quinazoline and spiro-quinazoline derivatives can be effectively promoted in the presence of nanoporous TiO2 containing an ionic liquid bridge. Using this method, the products are obtained in very short reaction times with excellent yields under solvent-free conditions. The reusability of the catalyst is another important feature of the reported method.

Abstract The spectral moments of the edge adjacency matrix and adjacency matrix recently have been successfully employed in quantitative structure–property relationship and quantitative structure–activity relationship studies of alkanes, alkyl halides, benzyl alcohols,cycloalkanes and benzenoid hydrocarbons. Let G be a molecular graph with n vertices, m edges and G(L) be a line graph. Both graphs G

Abstract An unexpected efficient basic catalyzed heterocyclization reactions were carried out to build blocks of potentially bioactive 2-{pyrano[2,3-c]pyrazoles-4-ylidene}malononitrile skeleton fused with pyrazole, pyridine, pyrimidine, diazepine, chromone, pyrano[2,3-c]pyrazole, and pyrano[2,3-d]pyrimidine systems in novel molecular frames. The method depended on treatment of 6-amino-4-(4-oxo-4H-

Abstract An impressive procedure for synthesis of benzo[5,6]chromeno[2,3-b]quinolin derivatives is described. First, benzo[f]chromene-2-carbonitriles are synthesized from the reaction of aryl aldehydes, malononitrile, and β-naphthol in the presence of silica sodium carbonate as a heterogeneous basic catalyst. Next, the prepared benzo[f]chromene-2-carbonitriles are reacted with cyclohexanone using 10 mol%

Abstract Nitro-substituted derivatives of indole were designed by substituting the hydrogen atoms of indole one by one. To explore the thermal stability, the heats of formation were calculated by using the isodesmic reaction and positive values are confirmed for all of them, which indicated their energetic nature. To explore the kinetic stability, the bond dissociation energies are calculated accompanied

Abstract A series of newer derivatives 10a–n containing a 2,4-thiazolidinedione and 2-aryl-4-thiazolidinone moieties of pharmacological significance have been synthesized. The compounds were screened for their in vitro antimicrobial activity against three Gram-positive bacteria Staphylococcus aureus, Bacillus cereus, and Micrococcus luteus and three Gram-negative bacteria Pseudomonas fluorescens, Escherichia

Abstract An inclusion complex of Primaquine (PQ) with 2-(Hydroxypropyl)-β-Cyclodextrin (2-HP-β-CD) in liquid state have been investigated by using absorption and fluorescence spectral techniques. From the spectral data, a binding constant (K) and the stoichiometric ratio between the host-guest system is calculated by using the Benesi–Hildebrand equation. Gibb’s free energy changes of the complexation

Abstract Sodium silicate with the formula of Na2SiO3 was used for the three-component reaction of ketones, aldehydes and cyanoacetamide. The effect of Zn2SnO4 nano-particles on the catalytic potential of Na2SiO3 was investigated. The desired products synthesized by this method are 5-amino-7-aryl-2,4-dioxo-2,3,4,4a,7,7a,8,9,10,11-decahydro-1H-benzo[i]quinazoline-6-carbonitriles, 5-amino-2,4-dioxo-7-aryl-1

Abstract Three aminobenzoate derivatives, benzocaine (B1), butamben (B2) and n-pentyl 4-aminobenzoate (B3) were analyzed for the structural, nonlinear optical, electronic and biological properties. The functional nature of the compounds were analyzed using vibrational spectra and was compared with the scaled, simulated spectra obtained using density functional theory (DFT) with diffused orbitals. Relaxed

Abstract ZnFe2O4 nano-catalyzed facile synthesis of tetrahydropyranoquinoline derivatives (4a–f) via one-pot multi-component Povarov’s inverse-electron-demand hetero Diels–Alder reaction of substituted aromatic aldehyde (1), aromatic amine (2) with dihydrofuran (3) under ultrasonic irradiation. This may be helpful to society to get more active pharmaceutical ingredients. In the present study, a series

Abstract Interactions of 5,6-diaryl-3-(quinolin-2-yl)-1,2,4-triazines with arynes are studied. 2-(3,4-Diarylisoqunolin-1-yl)quinolines are obtained in up to 65% yield via the inverse-demand Diels-Alder reaction between 5,6-diaryl-3-(quinolone-2-yl)-1,2,4-triazines and benzyne, generated in situ.

Abstract The biological, therapeutic, and medicinal properties of fused 1, 3, 4-thiadiazines, 1, 3, 5-thiadiazines, 1, 2, 4-thiadiazines, and 1, 2, 6-thiadiazines, and their analogues have prompted enormous research aimed at developing the synthetic routes to these heterocycles. This review presents a systematic and comprehensive survey of the method of preparation, the chemical reactivity, and the

Abstract Polycyclic aromatic hydrocarbons (PAHs) are persistent organic pollutants, ubiquitously present and are hazardous to all forms of life due to their toxic, carcinogenic, and mutagenic nature. With enhanced understanding of adverse effects of PAHs on living organisms, reclamation of PAH-contaminated sites has become a global concern. In order to devise efficient bioremediation strategies for

Abstract Characteristics, sources and health risks of atmospheric PM10-bound polycyclic aromatic hydrocarbons (PAHs) on residents living in different regions of Ahvaz, Southwest Iran were investigated during 2016–2017. 84 samples were taken from the different regions: (S1) industrial; (S2) high traffic and (S3) residential sites in Ahvaz metropolitan. Urinary samples were collected from people who

During biodegradation of petroleum products which are the main sources of aromatic compounds, optimization is the major strategy that enhances the performance of the participating organisms. This research aimed at optimizing diesel degrading conditions using the response surface methodology (RSM) based on full factorial central composite design (CCD). Bacteria were isolated from the diesel contaminated

Crosslinked sulfonated polyacrylamide (Cross-PAA-SO3H) tethered to nano-Fe3O4 as a superior heterogeneous solid acid catalyst has been used for the preparation of eight spiro-oxindoles by reactions of phenylhydrazine or hydrazine hydrate, isatins, ketoesters and naphthylamine or 2-naphthol under ultrasonic irradiations. The present catalytic procedure is extensible to a wide diversity of substrates

Levels of polycyclic aromatic hydrocarbons (PAHs) in smoked food materials from roadside barbeque spots in western Nigeria were determined. Different samples of smoked fish, meat and plantain were collected from states in western region of Nigeria. Analyses of PAHs in various samples were done using GC-MS operated in selected ion monitoring mode. Result showed the values of PAH4 observed for the smoked

We previously synthesized a series of quinoline-2-carbaldehyde hydrazone derivatives and evaluated their antioxidant activities. In this study, the antimicrobial activities of these quinoline-2-carbaldehyde hydrazone derivatives were evaluated antimicrobial activity by the microdilution method, and there cytotoxic effect was investigated in MCF-7 and A549 cells by MTT assay. When the activity results

In search of new active molecules, a small focused library of tetrazoloquinoline-based 1,2,3-triazoles has been efficiently prepared via click chemistry approach. Several derivatives were found to be exhibiting promising antimicrobial and antioxidant activity characterized by their lower minimum inhibitory concentration values. All the synthesized compounds exhibited excellent antibacterial activity

2-Aminothiazoles have been synthesized by a one-pot, two-step sequential procedure in solution state which does not involve the isolation of intermediates. It involves α-halogenation of corresponding precursor ketones followed by condensation with substituted thiourea derivatives. All the products were analyzed by IR, NMR, mass spectral techniques and four of them were evaluated crystallographically

A dendrimer is an artificially manufactured or synthesized molecule built up from the branched units called monomers. Dendrimers are among the most intricate chemical and fascinating structures and hyper-stretched macromolecules, with a correctly custom fitted engineering. Dendrimers have increased a wide scope of use in supra-molecular chemistry, especially in host-guest reactions and the self-assembly

In search for novel compounds targeting Malaria, based on the in silico molecular docking binding affinity data, the novel furans containing pyrazolyl chalcones (3a-d) and pyrazoline derivatives (4a-d) were synthesized. The formation of the synthesized compound were confirmed by spectral analysis like IR, 1H NMR, 13C NMR and mass spectrometry. Compounds with thiophene and pyrazoline ring 4b (0.47 μM)

Reaction between 4-hydroxy-6-methyl-2H-pyran-2-one and aldehydes with 2-methylpyridine in dioxane under catalyst-free conditions provided a simple and efficient one-pot route for the synthesis of 3-[1-aryl(alkyl)-2-pyridin-2-yl-ethyl]-4-hydroxy-6-methyl-2H-pyran-2-ones. The reaction is characterized by inexpensive and easily available starting materials, the formation of a single product, high yields

One-pot, three-component reaction between N-methylimidazole and activated acetylenes in the presence of 4-hydroxy-6-methyl-2H-pyran-2-one or N-phenyl-3-hydroxynaphthalene-2-carboxamide as CH-acids affords 2,3-dihydroimidazoles which has advantages such as simple workup and affording yield.

A new series of rhodanines with phenyl substitution at the fifth position of rhodanine ring were designed targeting the PPAR-γ receptor for their possible antihyperglycemic activity. The rational design and molecular modeling studies were performed against PPAR-γ (PDB ID: 2PRG). The compounds were docked and thereafter subjected for the synthesis via dithiocarbamate formation followed by Knoevenagel

The effects of honey-spices marination on simultaneous formation of polycyclic aromatic hydrocarbons (PAHs) and heterocyclic amines (HCAs) in gas-grilled beef satay were investigated at different grilling temperatures (150 °C, 250 °C, and 350 °C). Beef satay samples used in this study were prepared using two types of honey-spices marination (Apis mellifera-spices and Trigona sp.-spices). Quantifications

This paper aims to compute the degree(valence)-based molecular descriptors for coronoid polycyclic aromatic hydrocarbons. The myriad types of coronoids have potential far-reaching applications in evolving fields such as nanotechnology and synthetic organic chemistry due to their superaromaticity and other extraordinary geometric and electronic properties. The degree-based connectivity descriptors,

The random polyphenyl chains with n hexagons are the special graphs of unbranched polycyclic aromatic hydrocarbons. The Randić (R) index and first Zagreb (M 1) index are two well-studied topological indices and found to be useful tools in QSPR and QSAR investigations. In this paper, we further establish simple explicit formulae for expected values of the Randić and first Zagreb indices in random polyphenyl

The Randić ( R ) and first Zagreb ( M 1 ) are two important topological indices and located that useful tools in QSPR and QSAR investigations. During this paper, we’ll establish simple formulae for the values of Randić and first Zagreb indices of random spiro chains and present the average of them. Moreover, we comparisons between this of values for two topological indices of random spiro chains.

A benzenoid is a class of chemical compounds with at least one benzene ring(hexagon as a graph) and resonance bonds in the benzene ring give increased stability in benzenoids. A finite connected subgraph of the infinite hexagonal lattice without cut vertices or non-hexagonal interior faces is said to be a benzenoid system (or a hexagonal system) and these systems are geometric figures. Benzenoid systems

An efficient Et3N/DMAP-assisted approach has been reported for the synthesis of indenopyrimidine sulfonamides from indenopyrimidine-2-amines via S-N bond formation. The various indenopyrimidine-2-amines were synthesized from crotonic acid, corresponding aldehydes and guanidinium hydrochloride using one-pot three-component strategy. The treatment of indenopyrimidine-2-amines with various sulfonyl chlorides

Practical and efficient synthesis of phthalimides compounds 3 were described and characterized. The synthesized compounds were screened for their antimicrobial activities against gram-positive bacterial strains (Micrococcus luteus, Listeria monocytogenes, Staphylococcus aureus and Bacillus cereus), a gram-negative bacterial strain (Salmonella typhimurium) and a fungus (Candida albicans). Cytotoxicity

In this research work, magnetic nanoparticles (NPs) of Fe3O4@nSiO2@mSiO2/DBU were designed as a novel effective heterogeneous catalyst for the production of polyhydroacridines and polyhydroquinolines. For characterizing the NPs, the Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), transmission electron microscope (TEM), vibrating sample magnetometry (VSM), thermogravimetric

A synthesis of 2,2′-((2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarbonyl)bis (hydrazin-2-yl-1-ylidene))bis(N-phenylpropanehydrazonoyl chloride) (3) and studying its examining its manufactured utilities as structure hinders for novel arrangement of bis-1,3,4-thiadiazole derivatives 6a–f, 9a,b, 11, and 12 in one stage technique with great yields by reaction with different hydrazinecarbodithioate

 Three polycyclic chromeno[2,3-b]indolecontaining indole and naphthalene rings fused by a pyran ring were synthesized by metal-free C–H functionalization method and their photophysical studies were done. Steady state absorption spectra do not show solvent effect while fluorescence spectra exhibit solvatochromic shift. The molecules exhibit ultra-high Stokes shift of the order of 3.07 eV (24,696 cm−1)

Fe3O4@FAp@Ni was synthesized and has been used as a new and efficient recyclable magnetic nanocatalyst for the synthesis of polyfunctional indole-pyrido[2,3-d]pyrimidine hybrids. The Fe3O4@FAp@Ni was conveniently separated by an external magnet and could be reused at least six times without any appreciable change in catalytic activity. This novel protocol furnished the products in high to excellent

We have presented topological peripheral shape and distance-based distance measures of 82 fullerene cages C20 through C720 on the basis of indices computed from distance matrices such as Szeged index(Sz), Mostar index(Mo), PI-index(PI), Wiener and hyper Wiener(WW) indices. The new results for the Mo, Sz and PI indices of these cages reveal the existence of both isomeric and nonisomeric fullerene cages

An efficient procedure has been developed for the synthesis of bis(indolyl)methanes (3a-m) from condensation of indole (1) and various substituted aromatic aldehydes (2a-m) is described. The aromatic electrophilic substitution reactions of indole (1) with and various substituted aromatic aldehydes (2a-m) are achieved in solvent- and catalyst free condition using irradiation with 150W tungsten lamp

In this study, a total of 17 piece 2,5-disubstituted benzoxazole derivatives were synthesized, 2 of which were not original, their antimicrobial activities were determined using microdilution method and their in vitro cytotoxic activities were investigated on MCF-7 and A549 cells by MTT test. When the activity results are examined, although the antibacterial effects of benzoxazole derivatives are weaker

The reaction of pentachloropyridine with indoles and bis(indolyl)methanes (BIMs) were investigated. Indoles in basic medium exclusively react with pentachloropyridine to give the corresponding N-perhalopyridine substituted indoles. Furthermore, BIMs in reaction with pentachloropyridine gave N-perfluoropyridinated BIMs and N,N´-bis(perfluoropyridyl) bis(indolyl)methane derivatives, as major and minor

Benzyl naphthalenes are versatile compounds having multiple applications in dyes, fine chemicals, and pharmaceuticals etc. Herein, we present benzylation of naphthalene with benzyl chloride using a chloroaluminate ionic liquid which we have reported recently. The catalyst is highly active, selective and required in very low quantity i.e., 0.5% w/w to drive the reaction. The reaction was carried out

One-pot synthesis of quinolinyl amine nitriles, 8, was accounted from quinoline-3-carbaldehyde, 7, and amines (benzylic, aromatic, aliphatic, or hetero-aromatic) using Zn(CN)2/trifluoroethanol (TFE) system, an eco-friendly, and ambient protocol. Antidiabetic, anti-inflammatory, antioxidant, and molecular docking studies of 8a–l revealed moderate-to-good activity.

Numerous research suggest that the structural properties of chemical substances, medicines and their molecular structures have a clear inherent relationship. Among the different proposed systems, coupling a bioactive compound to a biocompatible polymer offers numerous points of interest, for example, better medication solubilization, better adjustment, explicit restriction and controlled discharge

A series of coumarino pyrazolyl thiazolidinone derivatives (4a–k) have been synthesized via a one pot multicomponent reaction. The reaction of coumarino pyrazolaldehyde or 1-phenyl-3-(2H-1-benzopyran-2-one-3yl)-4-formylpyrazoles (1), thiosemicarbazide (2) and dialkylacetylene dicarboxylates (3) in presence of ethanol under reflux conditions gave the title compounds with good to excellent yields. All