The compound 4-methoxybenzyl 4-(4-bromophenyl)thiazole-2-carboxylate (w27) was synthesized in multiple steps and characterized by 1H-NMR and 13C-NMR. The single crystal X-ray structure of the compound w27 was successfully obtained, according to which the compound crystallizes in the Orthorhombic crystal system with Pbcn space group. The molecule's supramolecular structure demonstrates stable crystal packing and varied intermolecular interactions. Density functional theory (DFT) simulations at the B3LYP/6-311++G(d,p) level accurately predicted molecular geometry and matched experimental results. Theoretical computations were used to evaluate electronic structure, electrostatic potential, frontier molecular orbitals, and global reactivity descriptors. The HOMO-LUMO energy gap of the compound is found to be 4.164 eV. The antioxidant activity of this synthesized compound was predicted by in silico docking study on cytochrome c peroxidase (CCP) protein. The docking analysis between CCP protein and w27 compound showed docking score of -8.5 kcal/mol, indicating favourable binding affinity. The docking results were compared with that of the standard medication drug, ascorbic acid, with the binding score of -5.9 kcal/mol, indicating the w27 compound as could be a lead antioxidant drug. The potential antioxidant activity was investigated by 1,1-diphenyl-2-picrylhydrazyl (DPPH) free radical screening and compared with standard drug ascorbic acid.

We present here a series of 4,6-diarylpyrimidin-2-amine derivatives (5a-j) with tunable optical properties both in the solid and solution states. Our plug-and-play fluorophore design demonstrates that the aryl groups at the 4th and 6th positions of the 2-aminopyrimidine core enable distinct optical characteristics for each derivative. The fluorophore design concept was validated using theoretical and spectroscopic methods. The designed compounds were synthesised in moderate to good yields, and their structures were confirmed via IR, NMR, HRMS, and single-crystal XRD analyses. Optical studies revealed that varying the aryl substituents significantly impacts absorption, emission, and bandgap values in both phases. The absolute quantum yields (phi F) of the synthesised derivatives ranged from 8.11 to 71.00% in DMF and 5.86-29.43% in thin films, with fluorescence lifetimes (tau) between 0.8 and 1.5 ns in DMF and 0.63-3.16 ns in films, respectively. CIE (Commission Internationale de l'& Eacute;clairage) diagrams indicate blue-green emission for 5a-j in the visible spectrum. The electrochemical analysis confirmed that the HOMO/LUMO (Highest Occupied Molecular Orbital/Lowest Unoccupied Molecular Orbital) energy levels can be modulated by altering the substituent rings. These results highlight the dual-state emission properties of 2-aminopyrimidine fluorophores, demonstrating their potential for a wide range of optoelectronic and advanced applications.

The non-estrogenic 2,5-disubstituted tetrazole core-bearing bisphenol structures (TbB) are being researched as emerging structural congeners of Bisphenol A, an established industrial endocrine disruptor. However, there is no understanding of TbB’s adverse effects elicited via metabolic activation. Therefore, the current study aimed to investigate the metabolism of TbB ligands, with in silico results serving as a guide for in vitro studies. The Cytochrome P450 enzymes (CYP) inhibitory assay of TbB ligands on the seven human liver CYP isoforms (i.e., 1A2, 2A6, 2D6, 2C9, 2C8, 2C19, and 3A4) using human liver microsomes (HLM) revealed TbB ligand 223-3 to have a 50% inhibitory effect on all the CYP isoforms at a 10 μM concentration, except 1A2. The TbB ligand 223-10 inhibited 2B6 and 2C8, whereas the TbB ligand 223-2 inhibited only 2C9. The first-order inactivity rate constant (Kobs) studies indicated TbB ligands 223-3, 223-10 to be time-dependent (TD) inhibitors, whereas the TbB 223-2 ligand did not show such a significant effect. The 223-3 exhibited a TD inhibition for 2C9, 2C19, and 1A2 with Kobs values of 0.0748, 0.0306, and 0.0333 min−1, respectively. On the other hand, the TbB ligand 223-10 inhibited 2C9 in a TD inhibition manner with Kobs value 0.0748 min−1. However, the TbB ligand 223-2 showed no significant TD inhibition effect on the CYPs. The 223-2 ligand biotransformation pathway by in vitro studies in cryopreserved human hepatocytes suggested the clearance via glucuronidation with the predominant detection of only 223-2 derived mono glucuronide as a potential inactive metabolite. The present study demonstrated that the 223-2 ligand did not elicit any significant adverse effect via metabolic activation, thus paving the way for its in vivo drug–drug interactions (DDI) studies.

The classification of bisphenol A (BPA) as an industrial endocrine disruptor has led to a ban of this ubiquitous critical starting material from food and medical applications. Thus, scientists worldwide are researching to develop non-ER binding starting compounds to fulfill unmet market needs. In line with this trending research topic, the current paper highlights the development of tetrazole derivatives bearing a bisphenol structure (TbB) as a novel weak binder or potential inactive to the estrogen receptor (ER) and androgen receptor (AR). The structure and ligand-based approach supported by binding affinity analysis, electrostatic complementarity, ADMET prediction, and in silico studies identified TbBs as privileged substitutes for BPA. Five TbB ligands were successfully synthesized and subjected to biological testing comprising radioligand competitive binding and functional cellular assays. The measured IC50 value for BPA was found to be 0.24 μM, whereas all the inhibitions were less than 15% for the two TbB ligands, 223-2 and 223-3. As these TbB ligands did not meet the established acceptance criteria of 50% inhibition, they are considered as extremely weak binders to ERα. Steric clashes, the desolvation effect, and the increased total polar surface area (TPSA) of TbB ligands in the hydrophobic binding site are hypothesized to be possible reasons for low binding. Modeling studies complemented by bioassays highlight TbB compounds as privileged prospective BPA replacements. However, more research on TbB ligand toxicity is needed to understand and substantiate that the adverse effects on the hormonal system, for example, via metabolic activation, are not elicited.

The synthesis of a novel pyrazole-cored push-pull system (Donor-Acceptor-Donor/D-A-D) in which thiophene serves as the donor and N-substituted pyrazole ring serves as the acceptor moieties is reported. The photophysical and electrochemical properties of the synthesised compounds were investigated using UV-Visible spectroscopy, photoluminescence spectroscopy, and cyclic voltammetry (CV). The photophysical results indicate that all four compounds have unique absorption and emission behaviour in the solid-state compared with the solution (in CHCl3). The optical band gap was calculated from the absorption curve and ranged from 2.75 eV to 3.81 eV. According to the CIE colour coordinates, each compound can emit different colour ranges. The estimated elec-trochemical results (HOMO and LUMO energy values) by CV and the possibility of adaptable tuning of these results demonstrate that the target compounds can be used as a fresh emissive candidate for organic optoelec-tronics applications. The significance of push-pull architecture and the solid-state emission properties of the targeted compounds were also highlighted in this work.

In recent years, an immense interest has been focused on to develop high-performance magnetic based nano-catalysts as they can be easily separated from the heterogeneous reaction mixture, without filtration/centrifugation process. Herein, a novel magnetically recoverable and reusable MgFe2O4/Ag3PO4 composite has been fabricated via a hydrothermal route to carry out 4-nitrophenol (4-NP) reduction reaction in aqueous medium. Xray diffraction (XRD) patterns and Fourier transform infrared (FTIR) spectral analyses revealed the formation of a well-defined composite between magnetic (MgFe2O4) and non-magnetic (Ag3PO4) phases. The band gap of Ag3PO4 decreased from 2.31 eV to 1.71 eV after making composite with MgFe2O4. The fabricated composite is magnetic in nature with saturation magnetization (MS) of 15 emu/g. The prepared materials have been employed as catalysts to drive 4-NP reduction using the mild reducing agent sodium borohydride (NaBH4) and the progress of the catalytic reaction was ascertained using UV-visible spectrophotometry. Results show that the fabricated MgFe2O4/Ag3PO4 composite demonstrated superior catalytic performance over the individual components (MgFe2O4 and Ag3PO4) of the composite. Moreover, the composite completed the 4-nitrophenol reduction reaction in 1 min whereas the Ag3PO4 achieved the same reduction reaction in 15 min, despite all the catalytic reduction reactions were performed under the identical conditions. Enhanced catalytic performance of the MgFe2O4/Ag3PO4 magnetic composite can be attributed to strong electronic coupling between MgFe2O4 and Ag3PO4 that facilitates the electrons transfer from borohydride to nitrophenol and thereby catalytic reduction reaction occurs. Furthermore, the composite catalyst was found to be phase stable even after 5 consecutive recycles.

Now a days a Multilevel inverter topologies are used as static VAR compensators, high voltage grid interconnections and variable speed motor drives. The Multilevel inverter performance is high compared to the conventional two level inverters due to their reduced harmonic distortion and less amount electromagnetic interference. In this scenario, Cascaded H Bridge MLI is preferred and the performance of the inverter can be improved by using different pulse width modulation techniques. The main disadvantage of the Cascaded MLI is complexity, requiring a great number of power devices and passive components, and a rather complex control circuitry. So in order to overcome the complexity nature the reduced switches multi-level inverters are proposed in this paper. So that the topology and the proposed topology multi-level inverters are compared with the Cascaded H bridge MLI. These methods are modeled by using the MATLAB/SIMULINK and the THD of these inverters are compared. Index Terms cascade inverter, multilevel, PWM, and THD.

The synthesis of (2S,3S,4S)-N-benzyl-3-hydroxy 4-methyl proline and its stereoisomer (2R,3R,4S)-N-benzyl-3-hydroxy 4-methyl proline has been achieved starting with the conjugate addition of methyl methacrolate and benzylamine. The other key reactions performed in our strategy include enzymatic separation of an α-methyl β-amino alcohol, Sharpless asymmetric dihydroxylation of an α,β-unsaturated δ-amino ester, and intramolecular cyclization of a sulfonate to a pyrrolidine ring system. Two stereoisomers were synthesized from the common α,β-unsaturated δ-amino ester intermediate. This protocol is simple, straightforward, efficient, highly stereoselective, and economically viable.

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

The 2010 Nobel Prize in Chemistry was awarded to three scientists, R F Heck, E-I Negishi and A Suzuki, for their work on “Palladium — Catalyzed Cross Couplings in Organic Synthesis”. It pertains to research done over a period of four decades. The synthetic procedures embodied in their work enable construction of C-C bond selectively between complex molecules as in simple ones at desired positions without disturbing any functional groups at other parts of the reacting molecules. The work finds wide applications in the synthesis of pharmaceuticals, agricultural chemicals, and molecules for electronics and other applications. It would not have been possible to synthesize some of the complex natural products or synthetic compounds without using these coupling reactions in one ormore steps.

A conceptually new Diels–Alder approach, involving a diene moiety grafted on a preformed epoxyquinone platform and a 4-hydroxy-indenone as the dienophile, delivers the pentacyclic framework of fluostatin C in one key step.

AbstractUrea derivatives (III) (9 examples) demonstrate moderate to good inhibitory activity against human leukemic cell lines.

A concise and diversity-oriented approach, incorporating elements of regio- and stereocontrol, to the recently isolated bioactive polyoxygenated cyclohexanoid natural products acremines A, B and I, from commercially accessible building blocks, is outlined.

A total synthesis of the bioactive tetracyclic natural product acremine G has been achieved in which a regio- and stereoselective biomimetic Diels-Alder reaction between two readily assembled building blocks, accelerated on a solid support (silica gel), forms the key step. (c) 2010 Elsevier Ltd. All rights reserved.

Heterocyclic urea derivatives play an important role as anticancer agents because of their good inhibitory activity against receptor tyrosine kinases (RTKs), raf kinases, protein tyrosine kinases (PTKs), and NADH oxidase, which play critical roles in many aspects of tumorigenesis. Benzothiazole moiety constitutes an important scaffold of drugs, possessing several pharmacological functions, mainly the anticancer activity. Based on these interesting properties of benzothiazoles and urea moiety to obtain new biologically active agents, we synthesized a series of novel 1-((S)-2-amino-4,5,6.7-tetrahydrobenzo[d]thiazol-6-yl)-3-(substituted phenyl)urea derivatives and evaluated for their efficacy as antileukemic agents against two human leukemic cell lines (K562 and Reh). These compounds showed good and moderate cytotoxic effect to cancer cell lines tested. Compounds with electron-withdrawing chloro and fluoro substituents on phenyl ring showed good activity and compounds with electron-donating methoxy group showed moderate activity. Compound with electron-withdrawing dichloro substitution on phenyl ring of aryl urea showed good activity. Further, lactate dehydrogenase (LDH) assay, flow cytometric analysis of annexin V-FITC/propidium iodide (PI) double staining and DNA fragmentation studies showed that compound with dichloro substitution on phenyl ring of aryl urea can induce apoptosis.

A series of novel, potent and selective muscarinic receptor 1 agonists (M1 receptor agonists) that employ a key N -substituted morpholine arecoline moiety has been synthesized as part of research effort for the therapy of Alzheimer’s diseases. The ester group of arecoline (which is reported as mucarinic agonist) has been replaced by N- substituted morpholine ring. The structure activity relationship reveals that the increase in lipophilic carbon chain on the nitrogen atom of the morpholine ring increases the affinity of M1 receptor. In the present study, we are reporting N -amino acid substituted 9 ( a – k ) and dipeptides substituted 10 ( a – j ) and 11 ( a – j ) morpholino arecoline derivatives, along with their in vitro muscarinic binding studies by using [ 3 H]QNB and also in vivo evaluation of memory and learning in male Wistar rats (passive avoidance test plus maze studies) as M1 receptor agonist. Some molecules from the dipeptide series ( 10b , 10c and 10j ) showed potent M1 receptor agonist activity. Other derivatives also showed considerable M1 receptor binding affinity.