Synthesis,characterization, and antiplasmodial efficacy of sulfonamide-appended [1,2,3]-triazoles

A series of benzenesulfonamide-appended [1,2,3]-triazole hybrids was synthesized by using [3 + 2] cycloaddition of primary, secondary, and tertiary sulfonamide azides with various phenoxymethylacetylenes under click reaction conditions. After structural characterization, the compounds were subjected to in-silico absorption, distribution, metabolism, excretion and toxicity (ADMET) screening to evaluate their drug-likeness and other pharmacokinetic parameters. Furthermore, their in vitro antiplasmodial potential was assessed against Plasmodium falciparum (3D7) strain, and some of the synthesized compounds displayed promising antimalarial potency. On cytotoxicity evaluation using MTT cell viability assay, the most active candidate N-(4,6-dimethylpyridin-2-yl)-4-(4-(4-nitrophenoxy)methyl)-1H-[1,2,3]-triazol-1-yl)benzenesulfonamide ( 14 ; IC₅₀ 6.2 μg/mL) demonstrated CC₅₀ 7.5 μg/mL against human hepatocarcinoma (HUH-7) cells.     

Synthesis,characterization and antioxidant activity of bis (arylsulfonylmethyl/arylaminosulfonylmethylazolyl) pyridines

A new class of bis(arylsulfonylmethylazolyl)pyridines and bis(arylaminosulfonylmethyl-azolyl)pyridines were synthesized from the synthetic intermediates methyl arylsulfonylacetic acid hydrazide and methyl arylaminosulfonylacetic acid hydrazide adopting a green methodology-ultrasonication. All the synthesized compounds were resulted in higher yield and in shorter reaction times. The spectral parameters such as IR, ¹H NMR, ¹³C NMR, mass and microanalyzes were used to determine the structures of all the synthesized compounds and were assayed for antioxidant activity. The bis(arylaminosulfonylmethylazolyl)pyridines showed higher radical scavenging activity than the bis(arylsulfonylmethylazolyl)pyridines. Besides, unsubstituted, and methyl substituted compounds exhibited greater activity. Among all the tested compounds 8b and 11b were identified as potential antioxidants.     

Recent development in the synthesis of pyrrolin-4-ones/pyrrolin-3-ones

Pyrrolin-4-ones/pyrrolin-3-ones and its derivatives are important heterocyclic systems which are observed in vast variety of natural products, pharmaceuticals, and biologically important compounds. Different researchers all across the world have developed different synthetic methodologies for the construction of functionalized pyrrolin-4-ones/pyrrolin-3-one scaffolds such as the transition-metal catalyzed/mediated cycloisomerizations of 1-aminoynones and dimerization of enaminones or α-diazo-β-oxoamides etc. The present review article summarizes various reports on the synthesis of various simple and functionalized pyrrolin-4-ones/pyrrolin-3-ones from 2000 onward.     

Computation-led design of pollutant gas sensors with bare and carbon nanotube supported rhodium alloys

Quantum chemical study has been performed on finite-sized bi-metallic Rh3M alloys, M = Ag, Ir, Pd, Pt, Au, derived from magic cluster, Rh4. Bond length of C–O and N–O are noticed to be elongated in the presence of rhodium alloy clusters. CO2 and NO2 gases are found to be highly adsorbed on Rh3M clusters, which is confirmed by stretching frequency of C–O and N–O. DFT evaluated dipole moment and electronic charge redistribution suggests the sensing capability of CO2 and NO2 gases by Rh3M clusters which is further confirmed by the calculated HOMO–LUMO gap. Mixed rhodium alloy clusters supported on single-wall carbon nanotube (SWCNT) exhibits much higher ability to sense CO2 and NO2. On the other hand, SWCNT@Rh3M shows higher catalytic activity for the activation of CO2 and NO2 in comparison to bare Rh3M because of the higher electronic charge redistribution in the case of SWCNT@Rh3M. In case of SWCNT-supported gas adsorbed clusters, p electrons play a major role in bonding.     

Design and pharmacophoric identification of flavonoid scaffold-based aromatase inhibitors

Aromatase is a crucial enzyme for the catalysis of aromatization reaction at the last and rate-limiting step involved in the conversion of androgenic substrates to an estrogenic substrate. A hormone-dependent breast cancer in postmenopausal woman can be cured by inhibition of estrogen biosynthesis by the help of aromatase inhibitors (AIs). The mode of interactions of flavonones with the active site of aromatase has been studied in search of potent and selective AIs as a substitute of the natural steroidal ligand. Structure-based computational approach namely, molecular docking simulations were performed to investigate the structural features of the docked complex of aromatase and flavonoid ligands. A nonsteroidal flavonoid pharmacophore showing electrostatic and steric features for selective binding within the main pocket of the catalytic active site of aromatase has been identified as an outcome of the study. The binding affinity of quercetin and isoflavone were predicted within aromatase. Isoflavone was used as a negative control to compare its binding affinities with the selected dataset. The predicted binding affinity of negative control isoflavone was in accordance with its in vitro AI efficacy. Isoflavone showed poor binding affinity and ranked last in terms of MolDock score (−86.309 kcal/molÅ) compared to dataset molecules. The generated pharmacophoric information will be helpful for the synthetic chemist to design and synthesize selective AIs with comparable binding affinity to the natural steroidal ligand.     

Tunable Surface Wrinkling by a Bio-Inspired Polyamine Anion Coacervation Process that Mediates the Assembly of Polyoxometalate Nanoclusters

A bio-inspired method is used to render controlled wrinkling surface patterns on supramolecular architectures assembled from polyoxometalate (POM) clusters. It involves a polyamine-multivalent anion interaction generating positively charged coacervates, which while dictating the assembly of POM into spherical structures further facilitate an interesting surface morphogenesis with wrinkling patterns. This spontaneous surface wrinkling depends on the type of multivalent anion and the pH. As the polyamine-anion interaction becomes stronger, the wrinkles turn denser with lesser depth, which eventually undergoes post-buckling to engender a complex surface pattern. Interestingly, the order of influence exerted by different anions on the morphology follows the Hofmeister series. Moreover, the mild synthesis conditions keep the functional POM units dispersed in the sphere with a structural transformability to their lacunary form.     

Whole-Cell Photoenzymatic Cascades to Synthesize Long-Chain Aliphatic Amines and Esters from Renewable Fatty Acids

Long-chain aliphatic amines such as (S,Z)-heptadec-9-en-7-amine and 9-aminoheptadecane were synthesized from ricinoleic acid and oleic acid, respectively, by whole-cell cascade reactions using the combination of an alcohol dehydrogenase (ADH) from Micrococcus luteus, an engineered amine transaminase from Vibrio fluvialis (Vf-ATA), and a photoactivated decarboxylase from Chlorella variabilis NC64A (Cv-FAP) in a one-pot process. In addition, long chain aliphatic esters such as 10-(heptanoyloxy)dec-8-ene and octylnonanoate were prepared from ricinoleic acid and oleic acid, respectively, by using the combination of the ADH, a Baeyer–Villiger monooxygenase variant from Pseudomonas putida KT2440, and the Cv-FAP. The target compounds were produced at rates of up to 37 U g⁻¹ dry cells with conversions up to 90 %. Therefore, this study contributes to the preparation of industrially relevant long-chain aliphatic chiral amines and esters from renewable fatty acid resources.     

A Chinese Lantern-like 2D Cu(Ⅱ) Coordination Polymer Constructed by Bis-imidazole and Dicarboxylate Co-ligands: Synthesis,Crystal Structure and Photocatalytic Activity

A new Cu(II) coordination polymer, {[Cu(1,3-BIP)(TFBDC)]·DMF}n(1,1,3-BIP is a 1,3-bis(imidazole)propane, and H2TFBDC is 2,3,5,6-tetrafluoroterephthalic acid) was prepared under solvothermal conditions and characterized by single-crystal and powder X-ray diffraction, IR spectra, thermogravimetric analyses and elemental analyses. The single-crystal X-ray diffraction reveals that metal coordination polymer 1(MCP 1) shows a two-dimensional sheet layer structure, which is further reinforced through strong intermolecular hydrogen bonding to form a 3 D supramolecular framework. Furthermore, the photocatalytic experiment result indicates the degradation ratios of methyl orange(MO) reach 83.4% within 180 minutes when MCP 1 acts as catalyst.     

N-donor stabilized complexes of nickel(II) diphenyldithiophosphates: single-crystal X-ray,HSA and computational analysis

Transition Metal Chemistry - Nickel(II) complexes with octahedral coordination stabilized by N-donor ligands corresponds to [{(ArO)2PS2}2Ni·L2] [Ar = 4-(C2H5)C6H4 (3), and...     

Recent strategy(ies) for the electrocatalytic reduction of CO2: Ni single-atom catalysts for the selective electrochemical formation of CO in aqueous electrolytes

To decrease the global carbon footprint concerns and to diminish the energy crisis, electrocatalytic reduction of CO₂ which results in the formulation of value-added chemicals is a potential solution. In this review, single-atom catalysts (SACs) which are rapidly growing and being developed as the stimulating catalytic materials for electrocatalytic reduction of CO₂ with improved selectivity, efficiency, and stability are considered. Various factors which are responsible for the efficient CO₂ reduction are discussed. The pyrolytic approach for the preparation of Ni-based SACs and the maximum atom utilization efficiency for the desirable production of CO from CO₂ are highlighted.