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The chief purpose of this work was to synthesize and characterize 3-(4-(dimethylamino)phenyl)-1,5-di(thiophen-2-yl)pentane-1,5-dione (4) whose structure was subsequently confirmed by single-crystal X-ray analysis. This molecule adopts a conformation approximating a three-bladed fan. In the crystal, C–H···O and C–H···S hydrogen bonds, together with C–H···π(ring) interactions form corrugated layers parallel to the bc plane. Electronic structure calculations were performed at the ωB97xd/def2tzvp level to explore the reactivity and topology of the molecule. Quantum theory of atoms in molecule (QTAIM) and NBO studies provide bonding characteristics and the extent of charge transfer with orbital energies computed from FMO theory together with optical and nonlinear optical (NLO) properties. A Hirschfeld surface analysis was performed to explore the nature of interactions in the crystal packing and the dispersion interactions were found to have a significant role in stabilizing the crystal structure. The H···H interactions are the most significant among the intermolecular interactions. Compound 4 was subjected to structural activity relationship analysis and exhibited potency against Cathepsin S. Molecular docking and molecular dynamics analysis were carried out to understand the binding interaction mechanism and stability of 4 in its complex with Cathepsin S. [ABSTRACT FROM AUTHOR]

In the present contribution, novel 1,2,4-triazolethiol–thiophene hybrids, namely 4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol (1) and 4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol (2), which were readily fabricated from addition of isothiocyanatoethane or isothiocyanatobenzene, respectively, to thiophene-2-carbohydrazide followed by addition a KOH solution to provoke the cyclization to the 1,2,4-triazole ring. The formation of compounds 1 and 2 was firmly confirmed by the means of elemental analysis, IR, 1H and 13C{1H} NMR spectroscopy. The DFT-based computations in gas phase were additionally applied to shed light on the structure and electronic features of the title compounds. Theoretical calculations revealed that for both molecules their corresponding thione derivatives, namely 4-ethyl-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (1') and 4-phenyl-5-(thiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (2'), are 15.00 and 11.96 kcal/mol, respectively, more energetically favorable in gas phase. However, a comparison of the experimental and calculated IR and NMR spectra testify to the thiol tautomers of compounds 1 and 2 for both compounds in solid state and in DMSO-d6. The chemical activity of 1 and 2 was estimated by reactivity descriptors and MEP surface. ADMET properties of the reported compounds were predicted in silico using online services. Potential inhibition of a series of the tick-borne encephalitis (TBE) proteins by compounds 1 and 2 was studied using molecular docking, which, in turn, allowed to reveal the ligand efficiency scores for the resulting protein–ligand complexes. It was established that compound 1 exhibits the best activity against the tick-borne encephalitis virus Serine protease NS3, while compound 2 is preferable for the RNA-stimulated ATPase activity of tick-borne encephalitis virus helicase. [ABSTRACT FROM AUTHOR]

An efficient stable electrochemical method for the determination of thiophene as a sulfur model compound in gasoline has been investigated based on the electrodeposition of graphene oxide and dicyandiamide on graphite electrode by cyclic voltammetry. The electroactive layer performance was considered by linear sweep voltammetry and square wave voltammetry by examining scan rates and their relevant equations to evaluate the electrochemical parameters. This modified electrode has high electrocatalytic characteristics to irreversible electrooxidation of thiophene. The electron transfer coefficient (α) was equal to 0.78, the electron transfer rate constant (log KS) was 3.2 s−1, and the saturated adsorptive capacity of the electroactive substance at the electrode surface (Γmax) was 1.14 × 10−8 mol cm−2 at pH 8 at low working potential of 0.5 V versus Ag/AgCl reference electrode. Scanning electron microscopy of the surface revealed the nanostructure of electrodeposited films and the morphology. This sensor is capable of electrochemical response to thiophene over the concentration range from 25 to 250 nmol L−1 with a detection limit of 8.31 nmol L−1, and a quantification limit of 25.18 nmol L−1. The method's reliability was checked regarding the simulated gasoline samples and the desired response and sensitivity were provided. The wide dynamic range, low detection limit, favorable precision and accuracy, and fast response with no interferences confirm the ability of this sensor for thiophene determination. This nano-sensor can be used for electrochemical in-situ direct monitoring of liquid fuel desulfurization processes. [ABSTRACT FROM AUTHOR]

Non-fullerene organic compounds are promising materials for advanced photovoltaic devices. The photovoltaic and electronic properties of the derivatives (TTBR and TTB1-TTB6) were determined by employing density functional theory (DFT) and time-dependent density functional theory (TD-DFT) analyses using the M06/6-311G(d,p) functional. To enhance the effectiveness of fullerene-free organic photovoltaic cells, modifications were applied to end-capped acceptors by using strong electron-withdrawing moieties. The structural tailoring showed a significant electronic impact for HOMO and LUMO for all chromophores, resulting in decreased band gaps (3.184–2.540 eV). Interestingly, all the designed derivatives exhibited broader absorption spectra in the range of 486.365–605.895 nm in dichloromethane solvent. Among all derivatives, TTB5 was observed to be the promising candidate because of its lowest energy gap (2.54 eV) and binding energy (0.494 eV) values, along with the bathochromic shift (605.895 nm). These chromophores having an A–π–A framework might be considered promising materials for efficient organic cells. [ABSTRACT FROM AUTHOR]

The reaction of thiophene-2-carbohydrazide 1 or 5-bromothiophene-2-carbohydrazide 2 with various haloaryl isothiocyanates and subsequent cyclization by heating in aqueous sodium hydroxide yielded the corresponding 4-haloaryl-5-(thiophen-2-yl or 5-bromothiophen-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione 5a-e. The triazole derivatives 5a and 5b were reacted with different secondary amines and formaldehyde solution to yield the corresponding 2-aminomethyl-4-haloaryl-2,4-dihydro-3H-1,2,4-triazole-3-thiones 6a–e, 7a–e, 8, 9, 10a and 10b in good yields. The in vitro antimicrobial activity of compounds 5a–e, 6a–e, 7a–d, 8, 9, 10a and 10b was evaluated against a panel of standard pathogenic bacterial and fungal strains. Compounds 5a, 5b, 5e, 5f, 6a–e, 7a–d, 8, 9, 10a and 10b showed marked activity, particularly against the tested Gram-positive bacteria and the Gram-negative bacteria Escherichia coli, and all the tested compounds were almost inactive against all the tested fungal strains. In addition, compounds 5e, 6a–e, 7a–d and 10a exhibited potent anti-proliferative activity, particularly against HepG-2 and MCF-7 cancer cell lines (IC50 < 25 μM). A detailed structural insight study based on the single crystals of compounds 5a, 5b, 6a, 6d and 10a is also reported. Molecular docking studies of the highly active antibacterial compounds 5e, 6b, 6d, 7a and 7d showed a high affinity for DNA gyrase. Meanwhile, the potent anti-proliferative activity of compounds 6d, 6e and 7d may be attributed to their high affinity for cyclin-dependent kinase 2 (CDK2). [ABSTRACT FROM AUTHOR]

When utilizing industrial exhaust gases for methanol synthesis, catalyst poisoning is an important issue. Long‐term in‐situ poisoning under industrially relevant conditions with sulfur‐containing molecules co‐fed into the feed gas flow and supplemented by extensive post‐mortem characterization of the catalyst bed is an efficient way to deepen the understanding of the poisoning mechanism and the different poisoning strengths of H2S, thiophene, and COS reported in literature. Unfortunately, such studies are rare due to the corrosive effects of sulfur compounds on typical lab‐scale flow setups. Therefore, this communication provides a detailed description of a setup built for poisoning studies using sulfur‐containing molecules under industrially relevant methanol synthesis conditions. [ABSTRACT FROM AUTHOR]

Novel and highly stable nitronyl nitroxide radical (NIT) derivatives were synthesized and coated on the surface of multi-walled carbon nanotubes (MWCNTs) to improve their desulfurization performance. They were characterized by FTIR, UV-vis, SEM, XRD, Raman spectroscopy and ESR. Thiophene in fuel was desulfurized by molecular O2, and the oxidation activity of these compounds was evaluated. At a normal temperature and pressure, the degradation rates of thiophene by four compounds in 4 h can reach 92.66%, 96.38%, 93.25% and 89.49%, respectively. The MWCNTs/NIT-F have a high special activity for the degradation of thiophene, and their desulfurization activity can be recycled for five times without a significant reduction. The mechanistic studies of MWCNTs/NIT composites show that the ammonium oxide ion is the key active intermediate in catalytic oxidative desulfurization, which provides a new choice for fuel oxidative desulfurization. The results show that NIT significantly improves the photocatalytic performance of MWCNTs. [ABSTRACT FROM AUTHOR]

Silica-supported chitosan adsorbent was synthesized by sol–gel process and evaluated for desulfurization of sulfur compounds. Removal of thiophene from thiophene/ n-heptane solutions has been investigated on silica-chitosan hybrid as a new adsorbent. The reduction of sulfur compound happens with strong adsorption between sulfur and the surface of the silica/ chitosan hybrid. This adsorption is the result of the interaction between sulfur atoms in thiophene and NH2 groups in chitosan as well as, the penetration of thiophene molecules into the pores of silica. Recyclability and reusability of this composite is a main advantage of this adsorbent. The preparation method as well as sulfur removal and adsorption characteristics of this adsorbent are described in this paper. [ABSTRACT FROM AUTHOR]

The present work details the synthesis of several intriguing nitrogenous heterocycles utilizing a cyano-N-aryl-acetamide-reagent, notably chlorinated thiazolidine, thiophene and 2-iminochromene derivatives. Thus, the precursor 2-cyano-N-(2,4-dichlorophenyl) acetamide 1 underwent the reaction with phenyl isothiocyanate in DMF/KOH to afford the intermediate salt 3, which reacted in situ with several α-halogenated reagents 4a-c like ethylchloroacetate,α-bromoethylpropionate and α-bromo ethyl butaneoate and afforded the corresponding 4-thiazolidinnone derivatives (6a–c, yield%; 67–85), thiophene derivatives (11;yield 80%) and (15, yield 77%) obtained from the reaction of 3 with α- chloroacetyl acetone 9 and ethyl 2-chloro-3-oxobutanoate 12.Novel series of different 4-thiazolidinones(16a–e; yield%; 65–84) were obtained via condensation of 6a with different aldehydes. Finally, the reaction of compound 1 with different bifunctional reagents, such as salicylaldehyde derivatives and 2-hydroxynaphthaldehyde, in ethanol furnished the iminochromenes (17a,b; yield %77,80) and (18; yield 85%). In addition, molecular docking studies of the prepared molecules were carried out against papain-like protease (PLpro) to identify novel promising inhibitors of Coronavirus Disease COVID-19. The binding affinity of the best docked compounds 16c and 16a toward the target enzyme was − 9.6 and − 8.9 kcal/mole, respectively. In silico-docking-Studies indicate, that compounds 16c and 16a have the potential as antiviral against COVID-19. [ABSTRACT FROM AUTHOR]

In this work, hollow tubular CoMo unsupported catalysts were prepared using cotton as a hard template with different Co and Mo molar ratios. The techniques, such as thermogravimetric analysis (TGA), X-ray diffraction (XRD), transmission electron microscopy (TEM), scanning electron microscopy (SEM), and low-temperature N2 adsorption–desorption were employed to characterize the physicochemical properties of the CoMo-x catalysts. The HDS activity evaluation results demonstrated that the thiophene conversion over the CoMo-3 catalyst was 95.82% at 1 MPa and 360 °C, which could be ascribed to the highly dispersed MoS2. Although the BET surface area of all catalysts was as low as 5–12 m2 g−1, the hollow tubular structure could enhance the diffusion of thiophene in the catalyst pore channel and elevate the exposure degree of MoS2. This study provides a new idea for using low-cost hard templates to prepare highly active unsupported HDS catalysts. [ABSTRACT FROM AUTHOR]

A series of novel salts based on aromatic polyamines and 2,3-pyrazinedicarboxylic acid, such as C10H12N6O5 (1), C10H9ClN6O4 (2), C11H10N8O4 (3), and C14H17N16O5.5 (4) or 3,4-thiophenedicarboxylic acid, such as C10H10N4O4S (5), C10H9ClN4O4S (6), and C10H10N4O4S2 (7), were synthesized and characterized by single-crystal X-ray diffraction. All compounds crystallize in a monoclinic space group. The structure was subjected to complex Hirshfeld surface analysis, molecular electrostatic potential, enrichment ratio, and energy framework calculations. The influence of different cations on the packing of 3-carboxypyrazine-2-carboxylate and 4-carboxythiophene-3-carboxylate anions in the crystal lattice was studied. O...H/H...O interactions are the main contributor in all crystals. In addition, in a series of pyrazine-containing structures, N(C)...H/H...N(C) interactions have relevance, while in a series of thiophene-based compounds, C...H/H...C and S...H(O)/H(O)...S. In addition, Cl-based interactions are observed in compound 2. According to the enrichment ratio calculations, O...H/H...O and C...C are the most preferable interactions in all structures. The energy frameworks are dominated by the dispersive contribution, only in compound 3 is the electrostatic term dominant. The analyzed structures reveal intra- and intermolecular recurrent supramolecular synthons. In both series of crystals, the robust H-bonded centrosymmetric dimer R22(8) as homo- or as heterosynthon (in compounds 2, 3, 6, and 7) and the intramolecular synthon S(7) generated by O-H...O interactions (in compounds 2, 6, and 7) are present. The supramolecular patterns formed by π...π (C...C) and C-O(Cl,S)...C are also noticeable. Notably, a dual synthon linking the supramolecular chain via π...π interactions and the homosynthon R22(8) via N-H...N interactions is visible in both series of new salts. A library of H-bonding motifs at diverse levels of supramolecular architecture is provided. We extended the analysis of intramolecular H-bonding motifs to similar structures deposited in the Cambridge Structural Database. Another important feature is the existence of an intramolecular O...H...O bridge between two neighboring carboxylic groups as substituents in anions in compounds 3 and 5. In this context, we performed quantum theory of atoms-in-molecule calculations to reveal more details. [ABSTRACT FROM AUTHOR]

Abstract Non-fullerene organic compounds are promising materials for advanced photovoltaic devices. The photovoltaic and electronic properties of the derivatives (TTBR and TTB1-TTB6) were determined by employing density functional theory (DFT) and time-dependent density functional theory (TD-DFT) analyses using the M06/6-311G(d,p) functional. To enhance the effectiveness of fullerene-free organic photovoltaic cells, modifications were applied to end-capped acceptors by using strong electron-withdrawing moieties. The structural tailoring showed a significant electronic impact for HOMO and LUMO for all chromophores, resulting in decreased band gaps (3.184–2.540 eV). Interestingly, all the designed derivatives exhibited broader absorption spectra in the range of 486.365–605.895 nm in dichloromethane solvent. Among all derivatives, TTB5 was observed to be the promising candidate because of its lowest energy gap (2.54 eV) and binding energy (0.494 eV) values, along with the bathochromic shift (605.895 nm). These chromophores having an A–π–A framework might be considered promising materials for efficient organic cells.

In this work, for the first time, the photocatalytic oxidative desulfurizing of thiophene through exposure to visible light was performed on mesoporous MnCo 2 O 4 /YVO 4 heterojunctions. Mesoporous YVO 4 nanocrystals were combined with MnCo 2 O 4 nanoparticles (NPs) to construct MnCo 2 O 4 /YVO 4 heterostructure candidates using an easy sol-gel approach. The constructed mesoporous YVO 4 with a tetragonal structure has a large surface area of approximately 200.0 m2 g−1. Within 90-min visible light exposure, the 9.0 wt% MnCo 2 O 4 /YVO 4 nanocomposite photocatalyst exhibited 100.0 % desulfurization efficacy, which was ∼25.0 folds greater than occurred using the unmodified YVO 4 (only 4.0 %). Notably, the 9.0 wt% MnCo 2 O 4 /YVO 4 photocatalyst displayed a desulfurization rate of ca. 269.19 μmol L−1 min−1, which was ∼55.00 folds higher than that occurred on the unmodified YVO 4 material (4.90 μmol L−1 min−1). The constructed MnCo 2 O 4 /YVO 4 heterostructure exhibited preeminently superb photocatalytic thiophene oxidation with superior recyclability than nonmodified YVO 4. The n-n heterojunction construction between MnCo 2 O 4 and YVO 4 played a major role in synergistic promoting the photocatalytic efficacy of the MnCo 2 O 4 /YVO 4 nanocomposite through enlarging the photoabsorbance capability and promoting photoexcited carriers' separation. Moreover, the abundant surface reactive sites originating from the mesoporous nature of the constructed heterostructure candidates significantly contributed to enhancing the photocatalytic thiophene oxidation. The 9.0 wt% MnCo 2 O 4 /YVO 4 candidate exhibited high stability within 600.0 min. Overall, this contribution not only presents a new MnCo 2 O 4 /YVO 4 heterojunction, fabricated by an easy approach for highly efficient desulfurizing of thiophene but also provides good ideas for establishing other heterostructure materials. [Display omitted] [ABSTRACT FROM AUTHOR]

Abstract Botanicals from Marigold, Chrysanthemum, Basil, Rosemary and other medicinal plants have been analysed as potential replacements of chemical pesticides as they are effective and non-hazardous to the environment. The bioactive components thiophene is present in large amount in Tagetes sp. which have a wide range of biocidal properties. In this study the crude extracts of different parts of Tagetes erecta and Tagetes patula were obtained by Soxhlet extraction method. The leaf extracts were subjected to GC–MS to identify their components and to confirm the presence of thiophenes. Two major disastrous crop pests namely, Spodoptera litura and Corcyra cephalonica belongs to Order Lepidoptera, Family Noctuidae and Pyralidae were used for the experimental study. The effect of bioactive extract was tested by direct and indirect methods for their larvicidal effect. The S. litura larvae was allowed to feed on castor leaves coated with spraying different concentrations of methanolic sample extracts as indirect method. In the direct spraying method, the S. litura and C. cephalonica larvae were sprayed with low and high concentrations of crude sample extracts of both T. patula and T. erecta. Significant decrease in larval activity and survival rate within 24 h to 48 h were recorded for both the methods. The trials were performed using variousvolumes from 10 to 1000 µl to check larvicidal activity. The roots and stem extracts of T. erecta for 25 µl kill 100% larvae within 24 h whereas 50 µl of T. patula flowers, roots and stem extract effectively kill only 50% of the larvae in 48 h. A mini nursery evaluation were conducted by direct spraying method on larvae growing on jowar saplings, which displayed 100% mortality of larvae within 24 h for 25 µl of T. erecta leaf and flower extracts and T. patula flower extract. From these trials, it can be inferred that the extracts of T. patula and T. erecta provided effective outcomes as larvicides of S. litura and C. cephalonica.

3-Phenyl-2-(thiophen-3-yl)-2,3-dihydro-4H-pyrido[3,2-e][1,3]thiazin-4-one (C17H12N2OS2, 1) and 2-(1H-indol-3-yl)-3-phenyl-2,3-dihydro-4H-pyrido[3,2-e][1,3]thiazin-4-one 0.438-hydrate (C21H15N3OS·0.438H2O, 2) crystallize in space groups P21/n and C2/c, respectively. The asymmetric unit in each case is comprised of two parent molecules, albeit of mixed chirality in the case of 1 and of similar chirality in 2 with the enantiomers occupying the neighboring asymmetric units. Structure 2 also has water molecules (partial occupancies) that form continuous channels along the b-axis direction. The thiazine rings in both structures exhibit an envelope conformation. Intermolecular interactions in 1 are defined only by C—H...O and C—H...N hydrogen bonds between crystallographically independent molecules. In 2, hydrogen bonds of the type N—H...O between independent molecules and C—H...N(π) type, and π–π stacking interactions between the pyridine rings of symmetry-related molecules are observed.

Purposes The bimetallic modified Y zeolite is of great importance for the deep removal of thiophene in coking benzene. The influence of metal ion-exchange sequence on the desulfurization performance of zeolite is crucial. Methods A series of bimetallic modified sorbents were prepared by ion-exchange with Cu and Ce. The desulfurization performance of sorbents in thiophene-benzene solutions was evaluated by static adsorption experiments. The physical and chemical properties of sorbents were analyzed by XRD, Py-FTIR, XPS, H2-TPR, and N2 adsorption and desorption techniques. Findings The results show that metal ion-exchange sequence affects the relative crystallinity, ion-exchange degree, metal content, and L acid amount of sorbent. The correlations between the physical, chemical properties and the desulfurization performance of sorbent indicate that the higher the ion-exchange degree, the higher the desulfurization efficiency of sorbent. Meanwhile, the more Cu＋ and Ce4＋ in the sorbent, the more L acid sites formed and the higher its desulfurization efficiency. When Y zeolite is exchanged by Ce first and then Cu, the metal Ce affects the location of Cu and improves reduction performance of Cu. The desulfurization efficiency order of sorbents is CuCeY>CeCuY>Cu-CeY. The desulfurization efficiency of CuCeY is the highest, reaching 97.3%, and its relative crystallinity is the highest and ion-exchange degree is the largest. This work serves as a guide for the preparation of high efficiency desulfurization sorbents.

Botanicals from Marigold, Chrysanthemum, Basil, Rosemary and other medicinal plants have been analysed as potential replacements of chemical pesticides as they are effective and non-hazardous to the environment. The bioactive components thiophene is present in large amount in Tagetes sp. which have a wide range of biocidal properties. In this study the crude extracts of different parts of Tagetes erecta and Tagetes patula were obtained by Soxhlet extraction method. The leaf extracts were subjected to GC–MS to identify their components and to confirm the presence of thiophenes. Two major disastrous crop pests namely, Spodoptera litura and Corcyra cephalonica belongs to Order Lepidoptera, Family Noctuidae and Pyralidae were used for the experimental study. The effect of bioactive extract was tested by direct and indirect methods for their larvicidal effect. The S. litura larvae was allowed to feed on castor leaves coated with spraying different concentrations of methanolic sample extracts as indirect method. In the direct spraying method, the S. litura and C. cephalonica larvae were sprayed with low and high concentrations of crude sample extracts of both T. patula and T. erecta. Significant decrease in larval activity and survival rate within 24 h to 48 h were recorded for both the methods. The trials were performed using variousvolumes from 10 to 1000 µl to check larvicidal activity. The roots and stem extracts of T. erecta for 25 µl kill 100% larvae within 24 h whereas 50 µl of T. patula flowers, roots and stem extract effectively kill only 50% of the larvae in 48 h. A mini nursery evaluation were conducted by direct spraying method on larvae growing on jowar saplings, which displayed 100% mortality of larvae within 24 h for 25 µl of T. erecta leaf and flower extracts and T. patula flower extract. From these trials, it can be inferred that the extracts of T. patula and T. erecta provided effective outcomes as larvicides of S. litura and C. cephalonica. [ABSTRACT FROM AUTHOR]

Various reports revealed that chemical constituents from many species of Rubus exhibit diverse biological activities. In this study, a novel flavonoid with a 2-(phenanthren-9-yl)-4H-chromen-4-one structure (1), a 5-phenylthiophene-2-carbaldehyde derivative (5) first isolated from a natural source, together with five known compounds including three polyketides (2–4) and two sesquiterpenoids (6–7) were isolated from a traditional Chinese medicine Rubus rosifolius S.Vidal (Rosaceae). The structures of new compounds were elucidated by detailed spectroscopic analysis including NMR and X-ray single-crystal diffraction. The bioassays results indicated that, compound 1 displayed significant cytotoxicity against human colon cancer cell line HCT116 with IC50 value of 8.6 ± 1.9 μM, and compound 5 exhibited moderate cytotoxicity against human breast cancer cell line MDA-MB-435 with IC50 value of 24.1 ± 0.8 μM. [ABSTRACT FROM AUTHOR]

The cascade reaction of ynamides with propargyl thiols by Au(I) catalysis involving regioselective hydrothiolation, thio‐Claisen rearrangement, and cycloisomerization to generate 2‐aminothiophenes in a one‐pot manner is described. In this reaction, the selection of reaction temperature is crucial, with the initial step, namely hydrothiolation, conducted at a low temperature (40 °C), followed by the subsequent reaction requiring an increase in temperature (>110 °C). Furthermore, it was revealed that multi‐substituted anilines could be synthesized from the resulting 2‐aminothiophenes. [ABSTRACT FROM AUTHOR]

Electron-rich heteroaromatics, such as furan, thiophene and pyrrole, as well as their benzo-condensed derivatives, are of great interest as components of natural products and as starting substances for various products including high-tech materials. Although their reactions with Brønsted and Lewis acids play important roles, in particular as the primary step of various transformations, they are often disregarded and mechanistically not understood. The present publication gives a first overview about this chemistry focusing on the parent compounds. It comprises reactions with strong Brønsted acids forming adducts that can undergo intramolecular proton and/or substituent transfer reactions, ring openings or ring transformations into other heterocycles, depending on their structure. Interactions with weak Brønsted acids usually initiate oligomerizations/polymerizations. A similar behaviour is observed in reactions of these heteroaromatics with Lewis acids. Special effects are achieved when the Lewis acids are activated through primary protonation. Deuterated Brønsted acids allow straight forward deuteration of electron-rich heteroaromatics. Mercury salts as extremely weak Lewis acids cause direct metalation in a straight forward way replacing ring H-atoms yielding organomercury heterocycles. This review will provide comprehensive information about the chemistry of adducts of such heterocycles with Brønsted and Lewis acids enabling chemists to understand the mechanisms and the potential of this field and to apply the findings in future syntheses. [ABSTRACT FROM AUTHOR]

The targeted compounds in this research, resveratrol analogs 1–14, were synthesized as mixtures of isomers by the Wittig reaction using heterocyclic triphenylphosphonium salts and various benzaldehydes. The planned compounds were those possessing the trans-configuration as the biologically active trans-resveratrol. The pure isomers were obtained by repeated column chromatography in various isolated yields depending on the heteroaromatic ring. It was found that butyrylcholinesterase (BChE) was more sensitive to the heteroaromatic resveratrol analogs than acetylcholinesterase (AChE), except for 6, the methylated thiophene derivative with chlorine, which showed equal inhibition toward both enzymes. Compounds 5 and 8 achieved the highest BChE inhibition with IC50 values of 22.9 and 24.8 μM, respectively. The same as with AChE and BChE, methylated thiophene subunits of resveratrol analogs showed better enzyme inhibition than unmethylated ones. Two antioxidant spectrophotometric methods, DPPH and CUPRAC, were applied to determine the antioxidant potential of new heteroaromatic resveratrol analogs. The molecular docking of these compounds was conducted to visualize the ligand-active site complexes' structure and identify the non-covalent interactions responsible for the complex's stability, which influence the inhibitory potential. As ADME properties are crucial in developing drug product formulations, they have also been addressed in this work. The potential genotoxicity is evaluated by in silico studies for all compounds synthesized. [ABSTRACT FROM AUTHOR]

Recent experiments on thiophene using synchrotron radiation stimulated the present density functional theory (DFT) study of the various types of electron spectroscopy using the DFT methods we developed in our laboratory. Besides the confirmation of the experimental interpretations, the results of the present study strongly validate the methods used for the various types of electron spectroscopy. The average absolute deviations of the DFT results for thiophene from experiment are 0.22 eV for vertical ionization energies of outer valence electrons, 0.10 eV for carbon 1s binding energies, 0.19 eV for vertical valence excitation energies, and 0.18 eV for X-ray absorption energies. The calculated carbon 1s binding energies for bithiophene and terthiophene are also within 0.1 eV of synchrotron experiment. We conclude that workers using synchrotron radiation to study electronic processes of gas-phase molecules can apply our DFT methods for the interpretation of their experimental results. [ABSTRACT FROM AUTHOR]

There are many advantages of using membranes in the separation of wastewater, but their uses are limited because they are not reusable due to blockages in the membrane. In this study, alginate‐based poly(ethyl‐methacrylate) (PEMA) polymeric membranes containing previously synthesized IOS, which are known to be selective against Fe3+, were prepared and their permeability against heavy metals such as Cd2+, Co2+, Cu2+, Fe3+, Hg2+ and Pb2+ were investigated. The properties of membranes characterized by UV‐Vis and FT‐IR spectrophotometry, were investigated with analysis techniques such as SEM, contact angle measurements, TG‐DTG, DSC and AFM. As a result of the measurements taken from the UV spectrophotometer of the filtrates passed through various aqueous ion solutions of the membranes as mentioned above, it was concluded that the ion to which the membrane was most selective was the Fe3+ ion. Moreover, it could be said that thanks to the repeated filtration processes the membrane prepared retained some Fe3+ ion in each measurement and could be used many times in the filtration process. Resultantly, it is possible to say that the polymeric Fe3+ membrane sensor produced may be suitable for use when it is necessary to remove Fe3+ ion from a polluted aqueous environment. [ABSTRACT FROM AUTHOR]

AbstractOne new bithiophene derivative, 5-(but-3-en-1-yn-1-yl)-5′-(methoxymethyl)-2,2′-bithiophene (1), along with twelve known compounds, senecioester (2), tiglinsaureester (3), 5-acetoxymethyl-2′-(but-3-en-1-yn-1-yl)-2,5′-bithiophene (4), 5-(4-isovaleroyloxybut-1-ynyl)-2,2′-bithiophene (5), 5-hydroxymethyl-(2,5′:2′,5′′)-terthienyl tiglate (6), 5-hydroxymethyl-(2,5′:2′,5′′)-terthienyl agelate (7), 5- hydroxymethyl-2,5′:2′,5′′-terthiophene dimethylacrylate (8), 5-methoxymethyl-2,2′:5′,2′′-terthiophene (9), α-terthiophene (10), 1,3,8,9-tetrahydroxycoumestan 3-sulfate (11), demethylwedelolactone (12), and wedelolactone (13) were isolated from the methanol extract of aerial parts of Eclipta prostrata (L.) L. All isolated compounds were evaluated for the protective ability on the HepG2 cells. At the concentration of 100 μM, compounds 11-13 showed the highest hepatoprotective effects, with HepG2 cell viability ranging from 38.68% to 48.54%. Bithiophenes showed higher hepatoprotective cell viability than terthiophenes. [ABSTRACT FROM AUTHOR]

An important component of the pathogenicity of potentially pathogenic bacteria in humans is the urease enzyme. In order to avoid the detrimental impact of ureolytic bacterial infections, the inhibition of urease enzyme appears to be an appealing approach. Therefore, in the current study, morpholine-thiophene hybrid thiosemicarbazone derivatives (5a-i) were designed, synthesized and characterized through FTIR, 1H NMR, 13C NMR spectroscopy and mass spectrometry. A range of substituents including electron-rich, electron- deficient and inductively electron-withdrawing groups on the thiophene ring was successfully tolerated. The synthesized derivatives were evaluated in vitro for their potential to inhibit urease enzyme using the indophenol method. The majority of compounds were noticeably more potent than the conventional inhibitor, thiourea. The lead inhibitor, 2-(1-(5-chlorothiophen-2-yl)ethylidene)- N-(2-morpholinoethyl)hydrazinecarbothioamide (5g) inhibited the urease in an uncompetitive manner with an IC50 value of 3.80 ± 1.9 μM. The findings of the docking studies demonstrated that compound 5g has a strong affinity for the urease active site. Significant docking scores and efficient binding free energies were displayed by the lead inhibitor. Finally, the ADME properties of lead inhibitor (5g) suggested the druglikeness behavior with zero violation. [ABSTRACT FROM AUTHOR]

Objective: Schiff bases are significant pharmacophores and show varied biological applications such as antiurease, antidiabetic, antioxidant, antifungal, antibacterial, and anticancer. In this study, new Schiff bases derivatives of benzimidazole containing thiophene ring were synthesized and characterized by IR, 1H NMR, and 13C NMR spectroscopic methods, and elemental analysis data. Methods: Novel Schiff bases were synthesized in high yield and purity. Their anti-urease activities were evaluated by the Weatherburn method against Jack bean urease and compared with thiourea (0.217 ± 0.16 μM) used as a standard. Results and Discussion: All new Schiff bases have antiurease activity with IC50 values ranging from 0.42 ± 0.03 and 0.10 ± 0.25 μM. N′-[(2-hydroxy5-methylphenyl)methylidene]-2-[5,6-dichloro-2-(thiophen-2-ylmethyl)-1H-benzimidazol-1-yl]acetohydrazide (IVf) has the best inhibition activity with 0.10 ± 0.25 μM IC50 value. Also, N′-[furan-2-ylmethylidene]-2-[5,6dichloro-2-(thiophen-2-ylmethyl)-1H-benzimidazol-1-yl]-acetohydrazide (IVl) and N′-[(5-chloro-2-hydroxyphenyl)methylidene]-2-[5,6-dichloro-2-(thiophen-2-ylmethyl)-1H-benzimidazol-1-yl]acetohydrazide (IVg) have antiurease activities better than the standard Thiourea (0.217 ± 0.160 μM). Conclusions: The dichlorobenzimidazoles derivatives of Schiff bases have excellent antiurease inhibition activity. The thiophene ring at 2-positions of benzimidazole and dichloro atoms has a positive effect on inhibition activity of urease. [ABSTRACT FROM AUTHOR]

The molecular design and conformations of hole-transporting materials (HTM) have unravelled a strategy to enhance the performance of environmentally sustainable perovskite solar cells (PSC). Several attempts have been made and several are underway for improving the efficiency of PSCs by designing an efficient HTM, which is crucial to preventing corrosion, facilitating effective hole transportation, and preventing charge recombination. There is a need for a potential alternative to the current market-dominating HTM due to its high cost of production, dopant requirements, moisture sensitivity, and low stability. Among several proposed HTMs, molecules derived from thiophene exhibit unique behaviour, such as the interaction with under-coordinated Pb2+, thereby facilitating the passivation of surface defects in the perovskite layer. In addition, coupling a suitable side chain imparts a hydrophobic character, eventually leading to the development of a moisture-sensitive and highly stable PSC. Furthermore, thiophene-backboned polymers with ionic pendants have been employed as an interfacial layer between PSC layers, with the backbone facilitating efficient charge transfer. This perspective article comprehensively presents the design strategy, characterization, and function of HTMs associated with thiophene-derived molecules. Hence, it is observed that thiophene-formulated HTMs have an enhanced passivation effect, good performance in an open-circuit environment, longevity, humidity resistance, thermostability, good hole extraction, and mobility in a dopant-free condition. For a better understanding, the article provides a comparative description of the activity and function of thiophene-based small molecules and polymers and their effect on device performance. [ABSTRACT FROM AUTHOR]

Embedding two boron atoms into a polycyclic aromatic hydrocarbon (PAH) leads to the formation of a neutral analogue that is isoelectronic to the corresponding dicationic PAH skeleton, which can significantly alter its electronic structure. Based on this concept, we explore herein the identification of near‐infrared (NIR)‐emissive PAHs with the aid of an in silico screening method. Using perylene as the PAH scaffold, we embedded two boron atoms and fused two thiophene rings to it. Based on this design concept, all possible structures (ca. 2500 entities) were generated using a comprehensive structure generator. Time‐dependent DFT calculations were conducted on all these structures, and promising candidates were extracted based on the vertical excitation energy, transition dipole moment, and atomization energy per bond. One of the extracted dithieno‐diboraperylene candidates was synthesized and indeed exhibited emission at 724 nm with a quantum yield of 0.40 in toluene, demonstrating the validity of this screening method. This modification was further applied to other PAHs, and a series of thienobora‐modified PAHs was synthesized. [ABSTRACT FROM AUTHOR]

The transition‐metal‐free synthesis of organic compounds especially heterocycles is in resonance with one of the twelve principles proposed by Prof. Paul Anastas in his renowned work towards the sustainable development of green chemistry. Traditional‐metal‐catalyzed reactions often involve expensive or toxic metal catalysts, and there is a growing interest in developing more sustainable and environmentally friendly methods. The arylation of heterocycles is an important area of research in organic chemistry, particularly in the synthesis of biologically active compounds and pharmaceuticals. Arylation of heterocycles at different positions enhances the potency and stability of biologically and pharmaceutically important scaffolds. In this review, an overview of the synthetic protocols developed for the arylation of a variety of heterocyclic compounds including, pyrroles, pyridines, thiophene, indole, oxindoles, purines, xanthene, etc. has been described. [ABSTRACT FROM AUTHOR]

Four kinds of polypyrrole-thiophene derivatives (PPy-Th) are prepared via solution polycondensation using pyrrole, 3-acylpyrrole, and 2-thenaldehyde as monomers. The structure, molecular weight, micromorphology, thermal degradation, ultraviolet-visible absorption, and luminescence performance of the derivatives are investigated by fourier transform infrared (FTIR), hydrogen nuclear magnetic resonance (1HNMR) spectroscopy, gel permeation chromatography (GPC), X-ray diffraction (XRD), thermogravimetric analysis (TGA), scanning electron microscopy (SEM), ultraviolet-visible (UV-Vis), and fluorescence spectra. FTIR and 1HNMR confirm that the derivatives have been successfully fabricated, and GPC indicates that the derivatives belong to oligomers with narrow molecular weight distribution. For acyl-substituted derivatives, the microstructures are mainly lamellar accumulation. Furthermore, under ultraviolet excitation, the derivatives can produce blue or green light emission, corresponding to the transitions of large π electrons in the conjugated structure of the molecular chains. Especially, the maximum emission wavelengths and Stokes shifts of the acyl-substituted derivatives are markedly larger than that of the non-acyl-substituted derivatives. The fluorescence quantum yield and band gap of the PVT are 4.46% and 2.01 eV, respectively. The fabricated PPy-Th can be used as luminescent materials in the development and application of polymer light-emitting diodes. [ABSTRACT FROM AUTHOR]

Polymeric semiconductors offer the dual advantages of lightness and flexibility, facilitating the large‐scale production of organic electronic devices. In the present research, electron donor polymers were synthesized incorporating high electron density aromatic units, specifically benzodithiophene (BDT) and thiophene (Th), to explore their efficacy in organic electronics. This systematic study focused on evaluating the impact of varying side chains on the material properties of these polymers. It was found that polymers with Th side chains exhibited significantly enhanced thermal stability, approximately 100°C higher than their alkoxide side chain counterparts. For the polymer PEHO‐BDT3HT, a bandgap value of around 1.6 eV was obtained. Furthermore, binary devices were developed using these novel copolymers, among which PDT‐BDT3HT demonstrated superior photovoltaic performance, achieving a power conversion efficiency of 1.56% without any optimization. This work not only sheds light on the influence of side chain variations in polymer properties but also showcases the potential of BDT and Th‐based copolymers in the field of organic electronics. [ABSTRACT FROM AUTHOR]

Abstract Various sets of thiazole, thiophene, and 2-pyridone ring structures containing a dimethylaniline component were synthesized. Substituted thiazoles 2–3 and thiophenes 5–7 were produced by reacting thiocarbamoyl compound 4 with α-halogenated reagents in different basic conditions. Also, a series of 2-pyridone derivatives 9a–f substituted with dimethylaniline was synthesized through Michael addition of malononitrile to α,β-unsaturated nitrile derivatives 8a–f. The synthesized products were structurally proven by spectroscopic methods such as IR, 1H NMR, 13C NMR, and MS data. Furthermore, the anti-cancer efficacy of the compounds was assessed using the MTT assay on two cell lines: hepatocellular carcinoma (HepG-2) and breast cancer (MDA-MB-231). The results showed the highest growth inhibition for derivatives 2, 6, 7, and 9c, which were further examined for their IC50 values. The IC50 for compound 2 showed equipotent activity (IC50 = 1.2 µM) against the HepG-2 cell line compared to Doxorubicin (IC50 = 1.1 µM). Compounds 2, 6, 7 and 9c showed very good ADME assessments for further drug administration. Moreover, the PASS theoretical prediction for the compounds showed high antimitotic and antineoplastic activities for compounds 2, 6, 7, and 9c, as well as potent inhibition activity for the insulysin enzyme (IDE). Molecular docking stimulations were performed on CDK1/CyclinB1/CKS2 (PDB ID: 4y72) and BPTI (PDB ID: 2ra3). When docked into (PDB ID: 4y72), all of the tested compounds showed considerable inhibition, and the 2-pyridone derivative 9d had the maximum binding affinity (− 8.1223 kcal/mol). While thiophene derivative 6 offered the maximum binding affinity (− 7.5094 kcal/mol) when docked into (PDB ID: 2ra3). Graphical Abstract

[Display omitted] • A novel method has been established to incorporate thiophene groups into metal–organic frameworks. • The incorporation of thiophene groups greatly enhances the photocatalytic activity of metal–organic frameworks. • A positive correlation has been confirmed between thiophene content and photocatalytic activity. • AgTz-4 can rapidly and efficiently degrade organic pollutants under ultra-violet irradiation. In this work, thiophene moieties (as the crucial functional groups) have been successfully incorporated into the skeleton of metal–organic frameworks (MOFs) by using thienyl-substituted triazole ligands. Reaction of AgCF 3 SO 3 with 3-phenyl-5-(2-thienyl)-1,2,4-triazole (PTTzH) or 3,5-bis(2-thienyl)-1,2,4-triazole (BTTzH) afforded two isostructural MOFs (AgTz-3 and AgTz-4) in gram-scale. AgTz-4 with higher thiophene content showed significantly stronger photocatalytic activity than AgTz-3 with lower thiophene content. Noteworthy, the photodegradation rate constants of AgTz-4 were 0.055 mg·L-1·min-1 for rhodamine B and 0.24 min−1 for salazosulfapyridine, which is comparable or even higher than some MOF-based materials reported in the literature. More importantly, AgTz-4 demonstrated good reusability and stability after four cycles of photodegradation. Our experimental results revealed that the enhanced photodegradation efficiency can be attributed to the increased light absorption capacity and optimized band structure of Ag-MOFs resulting from the introduction of thiophene groups into MOF structures. [ABSTRACT FROM AUTHOR]

Experimental and theoretical studies of 2-(2-Nitrovinyl) thiophene were conducted using density functional theory (DFT/B3LYP) at 6-311G basis sets to evaluate molecular geometry, vibrational analysis and electronic absorption spectra. The title compound became characterized through spectroscopic techniques by the usage of FTIR (400–4000 cm−1), FT-Raman (50–4000 cm−1), UV–Visible and NMR spectra both theoretically and experimentally. Several bond parameters, namely bond lengths, bond angles and dihedral angles, were evaluated. The observed HOMO and LUMO energy gaps affirm that the charge transfer happens inside the title compound. Molecular Electrostatic Potential Map, first hyperpolarizability and Fukui functions calculations had been additionally done with the same level of basis set. Several global reactivity descriptors were calculated, and correlation between them as well as the effectiveness of corrosion inhibition could be established. Molecular orbital computational analysis suggests the biologically active properties based on its global reactivity. A study has been conducted to examine the correlation among the structural and optoelectronic properties of the molecules by investigating how electron-donating and electron-withdrawing groups affect the geometry and electronic properties along with the photophysical properties of the molecules. These properties suggest that the title compound is an exquisite candidate for organic solar cells. [ABSTRACT FROM AUTHOR]

The novel chalcone‐sulfonate derivatives bearing thiophene motif were synthesized and characterized using 1H NMR, 13C NMR, and HRMS analysis. The evaluation of in vitro and in silico potential pancreatic lipase inhibition activity of the novel chalcone‐sulfonate derivatives bearing thiophene motif was scanned. IC50 values of compounds 5 i (28.76±2.11 μM) and 5 f (30.58±0.45 μM) were determined to be more effective pancreatic lipase inhibitors for in vitro studies. The best potential inhibitor for pancreatic lipase binding affinity was found as compound 5 f (−9.8 kcal mol−1) for in silico studies. Although compounds 5 f and 5 i were identified as the best pancreatic lipase inhibitor candidates in vitro and molecular docking studies, compounds 5 f and 5 i were predicted mutagenic and carcinogenic properties in mice according to ADMET studies. Deeply, compound 5 h was a more effective pancreatic lipase inhibitor according to enzyme inhibition, molecular docking, and ADMET studies. It can be said that compound 5 h may be a more efficient drug candidate than orlistat in the treatment of obesity. [ABSTRACT FROM AUTHOR]

Analysis of the variations of the off‐nucleus isotropic magnetic shielding, σiso(r), around thiophene, thienothiophenes, dithienothiophenes and sulflowers in their electronic ground (S0) and lowest triplet (T1) states reveals that some of the features of aromaticity and bonding in these molecules do not fit in with predictions based on the popular Hückel's and Baird's rules. Despite having 4n π electrons, the S0 states of the sulflowers are shown to be aromatic, due to the local aromaticities of the individual thiophene rings. To reduce its T1 antiaromaticity, the geometry of thiophene changes considerably between S0 and T1: In addition to losing planarity, the carbon‐carbon two 'double' and one 'single' bonds in S0 turn into two 'single' and one 'double' bonds in T1. Well‐defined Baird‐style aromaticity reversals are observed between the S0 and T1 states of only three of the twelve thiophene‐based compounds investigated in this work, in contrast, the sulflower with six thiophene rings which is weakly aromatic in S0 becomes more aromatic in T1. The results suggest that the change in aromaticity between the S0 and T1 states in longer chains of fused rings is likely to affect mostly the central ring (or the pair of central rings); rings sufficiently far away from the central ring(s) can retain aromatic character. [ABSTRACT FROM AUTHOR]

Organic electrode materials are promising for next‐generation energy storage materials due to their environmental friendliness and sustainable renewability. However, problems such as their high solubility in electrolytes and low intrinsic conductivity have always plagued their further application. Polymerization to form conjugated organic polymers can not only inhibit the dissolution of organic electrodes in the electrolyte, but also enhance the intrinsic conductivity of organic molecules. Herein, we synthesized a new conjugated organic polymer (COPs) COP500‐CuT2TP (poly [5,10,15,20‐tetra(2,2′‐bithiophen‐5‐yl) porphyrinato] copper (II)) by electrochemical polymerization method. Due to the self‐exfoliation behavior, the porphyrin cathode exhibited a reversible discharge capacity of 420 mAh g−1, and a high specific energy of 900 Wh Kg−1 with a first coulombic efficiency of 96 % at 100 mA g−1. Excellent cycling stability up to 8000 cycles without capacity loss was achieved even at a high current density of 5 A g−1. This highly conjugated structure promotes COP500‐CuT2TP combined high energy density, high power density, and good cycling stability, which would open new opportunity for the designable and versatile organic electrodes for electrochemical energy storage. [ABSTRACT FROM AUTHOR]

It is known that compounds containing sulfur in their structure have a wide range of biological activities, such as antibacterial, antiallergic, antimicrobial, anticancer, and anticonvulsant. In addition, nitrogen-containing heterocyclic compounds are also found in nature and the structure of drugs. Various compounds, such as piperidine and its derivatives, are also widely used in the synthesis of many drugs. Various Schiff bases have been synthesized in drug development studies, and they have been used in clinical applications as drugs and drug candidates. In this context, the synthesis of new thiophene-based Schiff bases containing piperidine rings is aimed. Green chemistry objectives were adhered to in the syntheses. Thiophene-2-carbaldehyde and piperidine derivatives were used as starting compounds, and new compounds containing thiophene-based piperidine were synthesized without adding any catalyst or solvent to the reaction medium. The desired Schiff base compounds were successfully synthesized in high yield and in a short time. [ABSTRACT FROM AUTHOR]

Edge structures, thiophene adsorption and hydrodesulfurization (HDS) mechanisms are investigated on the S-edge of triangular MoS2 nanoclusters using density functional theory. The calculated formation energies for different S coverages on the S-edge suggest that the formation of coordinative unsaturated site at the vertex and edge-I (close to the vertex) sites is preferred over the edge-II (away from the vertex) sites. The adsorption of thiophene on the top site of Mo atom mainly occurs at the edge-I, whereas bridge adsorption occurs at the edge-II. The 92% and 50% S-edge coverages involve relatively larger adsorption energies (− 0.68 and − 0.79 eV) among all the possible adsorption configurations. On the S edge with 92% S coverage, the hydrogenation route is more favorable, producing 1-butene. On the S edge with 50% S coverage, the direct desulfurization route is preferred, yielding butadiene. These findings deepen the understanding of edge structures of MoS2 nanoclusters and the corresponding HDS mechanisms for MoS2-based HDS catalysts. [ABSTRACT FROM AUTHOR]

2D/2D Ni-MOF/g-C 3 N 4 nanocomposite was utilized for desulfurization. The multilayer pore structure and high specific surface area of Ni-MOF/g-C 3 N 4 promote the adsorption and conversion of thiophene. The Ni-MOF and g-C 3 N 4 construct a Z-scheme heterojunction structure with tight contact, it effectively enhances the material's photocatalytic redox ability. [Display omitted] • Highly efficient 2D/2D Ni-MOF/g-C 3 N 4 Z-scheme heterojunction photocatalysts were prepared. • The PODS system was constructed using O 2 from the air and H 2 O as the oxidant. • When utilizing 1–4-Ni-MOF/g-C 3 N 4 as a catalyst, the thiophene conversion reached 98.82 % within 3 h. • The PODS mechanism for was thiophene proposed based on DFT calculations and experimental studies. 2D/2D Ni-MOF/g-C 3 N 4 nanocomposite was utilized for desulfurization. The multilayer pore structure and high specific surface area of Ni-MOF/g-C 3 N 4 promote the adsorption and conversion of thiophene. In addition, the two-dimensional structure exposes more active centers and shortens photogenerated carrier migration to the material surface distance, it enhances photogenerated charge transfer. The Ni-MOF and g-C 3 N 4 construct a Z-scheme heterojunction structure with tight contact, it effectively enhances the material's photocatalytic redox ability. In the light, the material generates more photocarriers for the production of free radicals including hydroxyl radicals, holes, and superoxide radicals. The higher carrier concentration of Ni-MOF/g-C 3 N 4 promotes the activation and oxidation of thiophene, consequently enhancing the photocatalytic desulfurization capability. The results showed that the conversion of thiophene was 98.82 % in 3 h under visible light irradiation. Radical capture experiments and analysis using electron paramagnetic resonance spectroscopy demonstrated that superoxide radicals, holes, and hydroxyl radicals played crucial roles in PODS (photocatalytic oxidative desulfurization). In addition, DFT (density functional theory) calculations were conducted to determine the paths of electron migration and TH (thiophene) adsorption energy. Finally, a mechanism for photocatalytic desulfurization was proposed based on the comprehensive analysis of theoretical calculations and experimental studies. [ABSTRACT FROM AUTHOR]

Various sets of thiazole, thiophene, and 2-pyridone ring structures containing a dimethylaniline component were synthesized. Substituted thiazoles 2–3 and thiophenes 5–7 were produced by reacting thiocarbamoyl compound 4 with α-halogenated reagents in different basic conditions. Also, a series of 2-pyridone derivatives 9a–f substituted with dimethylaniline was synthesized through Michael addition of malononitrile to α,β-unsaturated nitrile derivatives 8a–f. The synthesized products were structurally proven by spectroscopic methods such as IR, 1H NMR, 13C NMR, and MS data. Furthermore, the anti-cancer efficacy of the compounds was assessed using the MTT assay on two cell lines: hepatocellular carcinoma (HepG-2) and breast cancer (MDA-MB-231). The results showed the highest growth inhibition for derivatives 2, 6, 7, and 9c, which were further examined for their IC50 values. The IC50 for compound 2 showed equipotent activity (IC50 = 1.2 µM) against the HepG-2 cell line compared to Doxorubicin (IC50 = 1.1 µM). Compounds 2, 6, 7 and 9c showed very good ADME assessments for further drug administration. Moreover, the PASS theoretical prediction for the compounds showed high antimitotic and antineoplastic activities for compounds 2, 6, 7, and 9c, as well as potent inhibition activity for the insulysin enzyme (IDE). Molecular docking stimulations were performed on CDK1/CyclinB1/CKS2 (PDB ID: 4y72) and BPTI (PDB ID: 2ra3). When docked into (PDB ID: 4y72), all of the tested compounds showed considerable inhibition, and the 2-pyridone derivative 9d had the maximum binding affinity (− 8.1223 kcal/mol). While thiophene derivative 6 offered the maximum binding affinity (− 7.5094 kcal/mol) when docked into (PDB ID: 2ra3). [ABSTRACT FROM AUTHOR]

Reducing the amount of sulfur in fuels is the simplest way to reduce the emission of sulfur oxide gases into the air. Among various desulfurization methods, adsorptive desulfurization stands out for its mild conditions and affordability. This research used ZSM-5 zeolite as a desulfurization adsorbent. However, adsorption capacity and selectivity are two major challenges that adsorptive desulfurization is facing. Introducing mesoporosity into zeolite is a potential solution. The study focused on mesoporous formation via desilication and dealumination. Desilication involved treating zeolite with 0.2 M and 0.5 M NaOH, while dealumination used 1 M HCl at 80 °C. Adsorbent properties were analyzed using XRD, BET, FT-IR, and FE-SEM. Initial findings indicated dealumination removed only extra-framework aluminum. Conversely, desilication removed silicon, producing a hierarchical structure even at reduced concentrations. Des-0.5M also exhibited the highest adsorption capacity for thiophene compared to the Parent sample, increasing from 4.5 to 11 mgS/g. Moreover, the adsorption capacity for larger sulfur molecules such as dibenzothiophene increased from 2.5 to approximately 6 mgS/g, indicating the significance of the hierarchical structure developed in the adsorbents. In summary, this study highlights the potential of mesoporous formation through desilication to enhance the adsorption capacity of ZSM-5 zeolite for the adsorptive desulfurization of fuels. [Display omitted] • Mesoporous ZSM-5 boosts fuel desulfurization by adsorption. • Desilication and dealumination enhance sulfur removal. • DesNa-0.5 M shows top adsorption, removing 220 mgS/L thiophene, 98 mgS/L dibenzothiophene. • Increasing mesopores while maintaining micropores enhances sulfur removal. • DesNa-0.5 M exhibits high surface area, structure, and crystallinity. [ABSTRACT FROM AUTHOR]