Abstract Polycyclic aromatic hydrocarbons (PAHs) and the nitrogen heterocyclic analogues (N-PAHs) are known to co-exist in environmental samples. Despite the known toxicity in polluted soils, their distribution remains to be elucidated in specific regions. This study investigated the occurrence and distribution PAHs and N-PAHs in soils from the Niger Delta. Physico-chemical analysis shows that Niger

Abstract The present work reports a simple procedure for the preparation of cadmium pyrophosphate (Cd2P2O7) from the modification of mono-ammonium phosphate (MAP) fertilizer by cadmium chloride (CdCl2). The obtained support has been characterized by microscopic and spectroscopic methods, namely X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray analysis (EDX), and

Abstract PAHs are considered carcinogenic chemicals and are concerning as they are important organic pollutants in the environment and human society. The aim of the paper was to determine the levels of polycyclic aromatic hydrocarbons from toasted breads made with different types of flour and using different procedures of toasting. To characterize studied bread, physicochemical analysis (pH, humidity

Abstract Organic-inorganic hybrid nanomaterials have been prepared through cooperative assembly of cetyltrimethylammonium bromide (CTAB), Iron(ΙΙΙ)nitrate, and (Nitrilotris(methylene)) triphosphonic acid (NMPA). Surfactant is used as a structure directing agent, while the other two chemicals are used as precursors for the formation of pore walls. The structure of the synthesized iron phosphonate nanomaterials

Abstract The coupling reactions of amines into imines oxidized by persulfate with the assistance of ultrasound were carried out. The reaction conditions were optimized and the effect of ultrasonic was also investigated. The results indicated that Na2S2O8 in combination with ultrasound possessed excellent oxidative performance, which made this transformation smoothly proceed under the conditions of

Abstract Several chemical and medical experimentation reveals a dependence of physicochemical and biological properties of a compound on its molecular structure. Molecular/topological descriptors/indices retrieve this dependence by employing mathematical/statistical tools to generate quantitative structure property/activity relationship (QSAR/QSPR) models. QSAR/QSPR models are regression models which

Abstract In the present study, we report the combined experimental and computational study along with antimicrobial screening of two tri-fluorinated chalcones from 1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)ethan-1-one. The (E)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(4-(trifluoromethyl)phenyl)prop-2-en-1-one (DBTFP-1) and (E)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(4-(trifluoromethoxy)phenyl)prop-2-en-1-one

Abstract This work represents a simple and efficient synthesis of novel 2-amino-N'-(9H-fluoren-9-ylidene)-hexahydroquinoline-3-carbohydrazide derivatives via the multi-component reaction of diverse anilines, dimedone, 9-fluorenone, cyanoacetohydrazide, and aromatic aldehydes in the presence of piperidine as a catalyst. The proposed approach has some advantages as good yields, green medium, short reaction

(2021). Correction. Polycyclic Aromatic Compounds. Ahead of Print.

Abstract In this study, p-Phenylenediamine supported on nanocellulose (PDA@CNC) was designed. The prepared nanocatalyst was characterized with various analytical techniques such as FT-IR, XRD, TGA, SEM, and CHN. Nanocatalyst used for the synthesis of spiropyran oxide derivatives by designing a simple and efficient method using a three-part reaction between the Isatin derivatives, Malononitrile or Ethyl

Abstract A heterogeneous magnetic HFe(SO4)2.4H2O-chitosan nano-composite (HFe(SO4)2.4H2O-Ch NCs) was designed and synthesized through a facile and economical two-steps procedure. The synthesized HFe(SO4)2.4H2O-Ch NCs was identified by XRD, EDX, FT-IR, VSM, SEM, TEM, and TGA techniques. The resulting HFe(SO4)2.4H2O-Ch NCs was applied as an efficient nano-catalyst in the green synthesis of coumarin derivatives

Abstract The aim of this study was a detailed examination of the synthesis of 3-methyleneisoindolinones comprising various functional groups. Methylmagnesuim bromide and PTSA was employed for the synthesis of these compounds. A wide range of 3-methyleneisoindolinones were afforded in good to excellent yields. On the other hand, 3-methyleneisoindolinones was also obtained by an efficient microwave method

Abstract Three-dimensional quantitative structure-activity relationships were studied on 35 natural aurone derivatives by the Topomer CoMFA method to establish the 3 D-QSAR models, and exerting potent affections as Qo site inhibitors in cytochrome b activity for anti-malaria. The cross-validated q2 value of the Topmer CoMFA model = 0.539, the non-cross-validated r2 = 0.793, rpred2 = 0.960, which revealed

Abstract We have developed a convenient one-pot multicomponent synthesis of highly functionalized [1,6]-naphthyridines under solvent free condition using [Et3NH][HSO4] in excellent yield. This protocol offers several advantages, including short reaction time, simple experimental workup procedure and no toxic byproducts, avoids the use of toxic organic solvents and anhydrous conditions. Further. we

Abstract Novel series of 1,3,4-thiadiazole and piperazine substituted quinazoline derivatives have been designed, synthesized, and tested in vitro for antimycobacterial activity. The synthetic procedure involved Suzuki C-C cross-coupling on a quinazoline ring and subsequently by the formation of 1,3,4-thiadiazole based piperazines. Many synthesized analogs were observed active against Mycobacterium

Abstract This study concerns the molecular docking of dopamine family compounds in the β-cyclodextrin (β-CD) to establish the most critical driving forces in complexation. Our method is called “Determination of driving forces of inclusion complexes using generated surfaces” since it is based on the contact between host and guest molecules observed on distinct generated surfaces. These surfaces allow

Abstract Cancer creates enormous burden and is a leading cause of death in most of the countries. Esophageal cancer (EC) is one of the most common cancers in the world and has the worst survival of all cancers. Esophageal Squamous Cell Carcinoma (ESCC) and adenocarcinoma are the two main types of esophageal cancer. Exposure of polycyclic aromatic hydrocarbons (PAHs) can be cited as one of the reasons

Abstract Mn(II), Ni(II), Cu(II) complexes with the ionic liquid-supported Schiff base 1-{2-(2-hydroxy-5-chlorobenzylamine)ethyl}-3-methylimidazolium tetrafluoroborate (primary ligand) and 1-methyl imidazole (secondary ligand) and were synthesized and characterized by PXRD, SEM, ESI-MS, UV-Visible, FT-IR, 1H NMR, 13CNMR spectroscopic and various analytical (elemental analysis and magnetic susceptibility

Abstract Pyrano[3,2-b]pyrans are an important class of heterocyclic compound containing fused 4H-pyrans rings that are a structural constituent of many natural, non-natural, drug candidates, synthetic compounds and plays a significant role in the field of medicinal and pharmaceutical chemistry because of their wide-ranging biological activities. The natural γ-pyrone, 5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one

Abstract Carboxylic acid supramolecular synthon exhibited dimer or catemer motifs in the crystal lattice depend on the substituent and other functional groups present in the structure. In general, presence of other competing functional groups produced catemer motifs, whereas unsubstituted acids showed dimer. In this manuscript, we have synthesized a new aryl ether amine-based Schiff base with carboxylic

Abstract The α-amino phosphonates find a wide spectrum of applications in medicinal, industrial, and agricultural chemistry. The most simple and straight forward synthetic technique for the formation of α-amino phosphonates is the Kabachnik–Fields reaction (an MCR) which involves the one-pot, three-component coupling of an aldehyde or ketone (carbonyl compound), amine and phosphite ester. The development

Abstract The increasing resistance to antimicrobial drugs has instigated the crucial need for the discovery of novel compounds with different modes of action that could target both sensitive and resistant strains. For this purpose, we developed some new chalcone analogs. Herein, a novel series of hybrid biphenyl chalcones (17-24), which have organohalogens in their B ring, were synthesized and examined

Abstract Herein, we have designed and synthesized sixteen novel 2,3-diarylthiazolidin-4-one derivatives 6a-p and tested their activity as α-Glucosidase inhibitors. Target compounds 6a-p were characterized using spectroscopic methods (1H-NMR, 13C-NMR, MS, IR), elemental analysis, and melting point. α-Glucosidase inhibition activity was evaluated using the α-Glucosidase enzyme inhibition kit. All 6a-p

Abstract Here, we have developed an expeditious and efficient protocol for the synthesis of isoxazole-5(4H)-ones derivatives using guanidine hydrochloride as a catalyst using water as a solvent. The one-pot multicomponent reaction of aldehydes, ethyl acetoacetate, and hydroxylamine hydrochloride at room temperature to give a 3-methyl-4-(hetero)arylmethylene isoxazole-5(4H)-ones derivatives in an excellent

Abstract A novel, facial, highly effective gallium oxide (Ga2O3) nanocatalyst was synthesized and characterized by FT-IR, X-ray diffraction pattern (XRD), Scanning electron microscope (SEM), and Energy-dispersive X-ray spectroscopy (EDAX) analysis. The resulting gallium oxide (Ga2O3) nanomaterial has been successfully used as a catalyst for condensation of various aldehydes, dimedone, ammonium acetate

Abstract A rapid and green procedure has been introduced for the preparation of pyrano[2,3-c]pyrazole and xanthene-1,8-dione derivatives in the presence of a natural catalyst in aqueous medium. Sodium tetraborate pentahydrate was found as a nontoxic or minimally toxic, readily available, cheap, and ecologically favorable agent catalyst for the synthesis of these important heterocyclic compounds. The

Abstract Corona virus is a transforming and refastening pandemic that likely transmitting through an affected person in droplet-generated forms that have infected beyond 250 countries and threaten the whole world. There is no clear approach for taking care of corona cases. Besides, scientists around the world are working energetically to develop medicinal or anti-virus drugs. Scientists have developed

Abstract In the present study, the synthesis of benzimdazolyl 2-amino-1,3,4-oxadiazole derivatives (5a-j) and their in vitro anticancer activities against HeLa, MCF7, A549, and HEK293 cell lines were reported. Compound 5f showed most promising anticancer activity with IC50 values 4.68 ± 0.04, 4.16 ± 0.02, 5.40 ± 0.08 µM against the HeLa, MCF-7, and A549 cell lines respectively. Compounds 5b and 5e

Abstract Mycotoxins are among the major food contaminants, especially in Africa and in many developing countries. Contamination by mycotoxins has greater consequences in terms of both human and animal health as well as economics of these countries. This phenomenon may impact negatively Africa’s food availability and food security scenarios. This review evaluated mycotoxins in foods, safety of foods

Abstract A series of N-aryl-2-((6-arylimidazo[2,1-b]thiadiazol-2-yl)thio)acetamide compounds 4 and 5 was synthesized by heterocyclization of their precursors N-aryl-2-((5-amino-1,3,4-thiadiazol-2-yl)thio)acetamides 3a–c with phenacyl chloride reagents. The structural and spectral features of the synthesized compounds were studied using DFT calculations. The DFT-estimated 1H NMR spectral data exhibited

Abstract UiO-66-NH2 as a Lewis basic MOF catalyzed three-component reaction of 1H-tetrazole-5-amine, 3-cyanoacetyl indole and aromatic aldehydes for the preparation of tetrazolo[1,5-a]pyrimidine-6-carbonitriles at 100 °C under solvent-free conditions. After reaction course, UiO-66-NH2 MOF can be recycled and reused without any apparent loss of activity which makes this process cost effective and hence

Abstract Two different amino piperazine derivatives bearing various halogen groups were synthesized in high yields and explored in further transformations. Reacting these amino piperazines with various sulfonyl chlorides yielded eight different sulfonamides. Additionally, eight different urea derivatives have been prepared by treating these amino piperazines with isocyanates. Finally, we were able

Abstract In this study, we investigated concentrations and profiles of polycyclic aromatic hydrocarbons (PAHs) in rainwater and surface water samples collected in Saitama, an urban city located in Japan. The volume-weighted mean concentration of total PAHs in rainwater samples (dissolved + particulate) was 108.8 ng L−1 with a range of 17.6–192.9 ng L−1. Two and three benzene ring PAHs were predominantly

Abstract Graphene oxide (GO)-based nanocomposites decorated with metal oxide nanoparticles are promising catalysis fields owing to their multi-component interactions. In this research, a green approach for selective oxidation of benzyl alcohols to benzaldehydes was presented using novel Fe3O4@GO-La2O3 nanocomposite for the first time. The proposed nanocomposite exhibits excellent selectivity and catalytic

Abstract The work aimed to explore the structure-property relations of 6-methoxy-2-naphthaldehyde (MN) and its second harmonic generation efficiency through spectroscopic characterization and quantum chemical computations. The structural characterization of the compound has been done by FT-IR, FT-Raman and its electronic transitions were observed through UV-vis excitation spectrum. The observed peak

Abstract Melamine-modified MIL-88 was synthesized through the solvothermal method and utilized as the extracting device for the µ-solid phase extraction (µ-SPE) of selected volatile organic compounds (VOCs) including benzene, toluene, ethylbenzene, and isomers of xylene (BTEXs) from different environmental water samples. The prepared melamine-MIL-88 (Fe) was enclosed inside the porous hydrophilic tea

Abstract This article reviews current multistep synthesis strategies of azole-based antibacterial agents. In recent years, extensive use of chemical agents in treating different diseases resulted in the development of drug resistance. The war on multidrug resistance has resulted in the most significant loss to the world’s economy. Thus, the expansion of development of novel and potential candidates

Abstract A simple and efficient procedure for the synthesis of polyhydroquinolines (5a-l) was developed, involving one pot four component Hantzsch condensation of dimedone 1, various substituted benzaldehydes 2, ethyl acetoacetate (EAA) 3 and ammonium acetate 4 in the presence of catalyst praseodymium oxide (Pr6O11) (10 mol%) in ethanol by irradiated with 150 W tungsten lamp. Mechanistic studies indicated

Abstract A rapid and efficient one-pot three-component synthesis of 2-amino-3-cyano-4-aryl-7-methyl-5-oxo-4,5-dihydro-pyrano-[3,2-c]pyran and 2-amino-3-cyano-4-aryl-6-methyl5,6-dihydro-5-oxo-4H-pyrano-[3,2-c]quinoline derivatives catalyzed by copper nanoparticles grafted on carbon microspheres is developed. The use of heterogeneous catalyst, mild reaction conditions, and excellent yield of the corresponding

Abstract Topological coindices are topological indices that considers the non-contiguous sets of vertices. By utilizing graph basic investigation and deduction, we study the previously mentioned topological coindices of some synthetic atomic graphs that as often as possible show up in clinical, synthetic, and material designing, for example, Graphite Carbon Nitride GC3N4[n] and acquire the calculation

Abstract In this study, acetovanillone-derived novel benzyl ethers were synthesized as target compounds. For the synthesis of these target compounds, ketone derivatives (3a–b) were synthesized as the starting compounds. Compounds 4a–b, which are alcohol derivatives, were then synthesized from the reduction of these ketone derivatives. In the last stage of the synthesis study, benzyl ether derivatives

Abstract Benzimidazole and quinoline showed a large spectrum of activities in various pharmacological fields like anticonvulsant, antimicrobial, and antimalarial, including antiviral and anticancer also. The different pharmacologically active series gained the attention of many researchers, which resulted in different hybrid structure of benzimidazole and quinoline. These synthesized compounds showed

Abstract An efficient ethylation reaction of phenols was accomplished by using boron triflouride diethyletherate solution as alkyl source at elevated temperatures. The reaction furnished a repertoire of aryl ethyl ethers in decent yields and tolerated a range of functional groups. The method is robust and therefore provides a convenient procedure to protect phenols expeditiously.

Abstract (E)-4,6-dibromo-2-[(2-chlorophenylimino)methyl]-3-methoxyphenol (I) and (E)-4,6-dibromo-2-[(2,5-difluorophenylimino)methyl]-3-methoxyphenol (II) Schiff base compounds were synthesized and characterized by using experimental XRD, FT-IR, UV-Vis. spectroscopic methods and computational methods. Geometry optimizations were done by using Gaussian type orbitals in Gaussian 09 W and Slater type orbitals

Abstract Various benzothiazole derivatives were synthesized by allowing 2-cyanomethylbenzothiazole (1) or its arylidene derivatives to react with diverse reagents under different simple and efficient reaction conditions. The chemical structures of novel synthesized benzothiazole derivatives were affirmed by elemental analysis and different spectral data. The newly synthesized compounds were assessed

Abstract Herein, new four-component domino reactions are described and utilized to synthesize spiro[indoline-3,4’-pyrazolo[3,4-b]pyridine derivatives via one-pot reaction. Different hydrazine derivatives such as hydrazine hydrate, methyl hydrazine, and phenylhydrazine were allowed to react with active methylene precursors (CH2CN) as malononitrile, ethyl cyanoacetate, isatin, and 1,3-dicarbonyl compounds

Abstract Conjugated aromatic macrocycles are engaging due to their remarkable photophysical and optoelectronic properties. Specifically, the cyclic radially-oriented π-arrangement of cycloparaphenylenes (CPPs) offers to ascend to photophysical properties dissimilar to small particle or carbon nanomaterial. A couple of sizes of CPPs, CPP derivatives, and related carbon nanorings have been integrated

Abstract Nucleotide analogues are the divergent scaffolds that are reliable potential therapeutic drugs to treat the wide range of diseases including viral infections. For instance, Remdesivir is a biologically important nucleotide analogue prodrug that can act as a key drug target for the diseases Ebola and COVID-19. Remdesivir is a structurally chiral aryloxy-phosphoramidate prodrug as it is metabolized

Abstract Impurity-related detection and certification cycle assumes significance in drug production and this study provides theoretical structural and spectral characterization of phenothiazine analogues, acepromazine (P1), amitriptyline (P2) and chlorpromazine HCl (P3) and their adsorption with graphene. Reactivity scores suggest these molecule’s properties are adequate, leading to the consideration

Abstract The four-cyclic condensed aromatic ketone 7H-benz[de]anthracene-7-one and its derivatives belong to the class of important anthraquinoid dyes, including laser and luminescent dyes. Current work is devoted to the synthesis of 3-cyanobenzanthrone and its evaluation of being a useful precursor for obtaining new 3-substituted derivatives with heterocyclic moieties, a handful of which have been

Abstract The title compound 2-mercapto benzimidazole (MBI) was deliberated optimal structure, data were calculated using the density functional theory (DFT) B3LYP method on 6-311++G (d, p) basis set. The structural parameters were derived from geometry optimization and compared with experimental parameters. The HOMO and LUMO energies are calculated for the title molecule. NBO analysis was carried out

Abstract A library of new amide-based thiazole–pyrimidines (13a–j) was designed by considering vital pharmacophoric features of the potential multi-acting anticancer agents. The analogs were synthesized by linking with fused imidazo–pyrazole nucleus and confirmed their structures by 1H NMR, 13CNMR, and mass spectral analysis. The newly designed thiazole–pyrimidine analogs were subjected to investigate

Abstract In the process of a search for new compounds to reduce hyperglycemia by α-amylase and α-glucosidase enzyme inhibition, a series of imidazole appended phenoxyquinoline derivatives were synthesized. Initially, 2-cholo-3-formyl quinoline 3 was treated with various substituted phenol in the presence of K2CO3 in DMF to get 2-phenoxyquinoline-3-carbaldehyde which in turn was treated with o-phenylenediamine

Abstract The concentrations of the 16 US EPA polycylic aromatic hydrocarbons (PAHs) were investigated in oil and tomato-based sauces from some popular brands of canned fish products (mackerel, sardine and tuna) commonly consumed in Nigeria. The aim of the study was to provide data on the PAH compositions and likely risks arising from ingestion of these oil and tomato-based sauces. The PAH content in

Abstract A variety of azolyl pyrimidinyl acetamides were prepared from azolyl glycinate and 4,6-diaryl/heteroarylpyrimidinyl-2-amines in the presence of DMAP under ultrasonication. Nitrophenyl, pyridinyl and indolyl substituted thiazolyl pyrimidinyl acetamides (9c, 9e, 9f) and imidazolyl pyrimidinyl acetamides (10c, 10e, 10f) showed excellent antibacterial activity against B. subtilis and MBC is 2xMIC

Abstract Chalcone is a naturally derived compound which has well-known for its antimicrobial potency. Different factors reduced the efficiency of drug derivatives effective drugs always remain in demand. In this present work, bioisosteric replacement of carboxyl group is described in 1a–h, 2a–h, 3a–h and 4a–h) via microwave-assisted synthesis with excellent yields (46.76–94.59%). The antimicrobial

Abstract In this study, some novel pyridopyrimidines were synthesized via one-pot three-component reaction of 6-amino-N,N-dimethyluracil, 3-(1-methyl-1H-pyrrol-2-yl)-3-oxopropanenitrile and aromatic aldehydes in DMF under reflux conditions in the presence of 1-carboxymethyl-2,3-dimethylimidazolium iodide {[cmdmim]I} as a catalyst. The present procedure shows several advantages such as short reaction

Abstract Profile assessment of the behavior of total polycyclic aromatic hydrocarbons (TPAH – sum of 16 US EPA priority PAHs) in water and suspended particulate matter (SPM) from Cross River estuary, SE Nigeria in response to hydrological cycles and human-induced activities as well as their sources were undertaken using gas chromatography-flame ionization detector (GC-FID). TPAH concentrations in water

Abstract Thiadiazine and thiazoles have attracted importance due to their broad applicability as biologically active compounds. New thiadiazines and thiazoles are prepared via the simple reaction of an α-haloketohydrazonoyl with thiocarbohydrazone derivatives in a basic medium under reflux. A S-alkylated intermediate forms through nucleophile substitution involving the hydrazonoyl halogen and thiocarbohydrazone

Abstract The 1,3-dipolar cycloaddition reaction of the chalcones with azomethine ylide (generated by isatin and sarcosine) has been constructed to functionalize novel spiropyrrolidines. The synthesized compounds (4a–d) structures were characterized by modern spectroscopic techniques and further corroborated a compound 4a by single crystal X-ray study. The in vitro antibacterial activity of novel spiropyrrolidines