Environmentally benign synthesis of substituted pyrazoles as potent antioxidant agents, characterization and docking studies

Oxidative stress is an important cause of neurogenerative diseases; treatment with a reliable antioxidant with no side effects is a potential tool to overcome with such diseases. The aim of this study is to explore new and effective antioxidants and their mechanism; in this context, the manuscript demonstrates the greener approach for the synthesis of series of novel thiophene-pyrazole hybrids,5(a-m) through 3 + 2] annulation of chalcones,3(a-g) and phenylhydrazine hydrochloride,4(a-b) in citrus extract medium in the presence of tetrabutylammonium bromide. The structures were confirmed by spectroscopic and crystallographic studies and further screened in vitro for their free radical scavenging activities. Preliminary assessment results show that, among the synthesized series, compounds5c,5d,5f,5i,5j,5l, and5mhave potent antioxidant activities. Docking studies reveal that the ligands5e,5f,5m, and5qbind to superoxide dismutase at the Cu-Zn domain and thereby increase its activity and reduce reactive oxygen species; therefore, these ligands might be better antioxidant molecules which could down and regulate the oxidation stress within the body

Synthesis of novel spirobibenzopyrans as potent anticancer leads inducing apoptosis in HeLa cells

Spirobibenzopyrans are an unexplored class of therapeutics. We report the anticancer activity of novel spirobibenzopyrans, synthesized by a one-pot reaction and extensively characterized. Structure of one of the spirobibenzopyran has been determined by the single crystal XRD technique. The in vitro anticancer activity of these derivatives across the NCI 60-cell line panel was evaluated and for the first time their mechanism of action against HeLa cells was probed via cell morphology analysis and cell cycle analysis. They were determined to be apoptosis inducers with cell cycle arrest in G(0)/G(1) and S phase suggesting CDK-4 protein inhibition and the inhibition of DNA replication. The DNA inhibition was studied and confirmed using the alkaline comet assay for the compound CHX-4MO-SAL showing S phase inhibition. Further, conformity with the in silico Lipinski's score signify the potential of spirobibenzopyrans as anticancer leads

Synthesis, Characterization and Anticancer Studies of Rh(I), Rh(III), Pd(II) and Pt(II) Complexes Bearing A Dithiooxamide Ligand

Breast cancer is the most common type of cancer in women. In the current study, six transition-metal complexes were reacted with a secondary dithiooxamide (H-2-isopropyl(2)DTO) to obtain the corresponding mononuclear complexes (1-6) and their cytotoxicity was evaluated in two human breast cancer cell lines, i. e. MCF-7 and MDA-MB-231. The characterization of the complexes, LnM(H-isopropyl(2) DTO kappa-S,S M)] (LnM=(C5Me5)RhCl, (1); (COD)Rh, (2); (eta(3)-allyl)Pd, (3); (tri(n)propyl-phosphine)PdCl, (4); (bpy)Pt, (5) and (pph(3))PtCl, (6)), and the ion pair form of 1-4, IP1-IP4, were accomplished through NMR spectroscopy and elemental analysis. The structures of 1 and IP1 were also determined by single crystal XRD technique. In vitro cytotoxicity studies in MCF-7 and MDA-MB-231 (IC50 determination) showed that all complexes are cytotoxic for both cell lines, with the exception of 2. Compound 3 was the most cytotoxic in the conditions tested. In addition, the compounds induce cell death by apoptosis and inhibit the formation of colonies, indicating that these compounds could provide promising new lead derivatives for anticancer drug development

Synthesis, crystal structure, anticancer and molecular docking studies of quinolinone-thiazolidinone hybrid molecules

A new series of quinolone-thiazolidinone hybrid molecules 8a-o were prepared. Quinoline compounds were synthesized by Meth-Cohn synthesis and were condensed with 2,3-disubstituted thiazolidinone. These molecules were screened for their anticancer activities against MDA-MB-231 and MCF-7 cell line using MTT assay. Potent compounds were tested for their cytotoxicity on normal HEK 293 cell lines and most potent compound was tested for its cell cycle analysis. Molecular docking and molecular dynamic studies were performed on human N-acetyl transferase (hNAT-1) protein using Schrodinger molecular docking toolkit. Compound 8n emerged as potent with IC50 8.16 mu M against MDA-MB-231 cell line followed by 8e with IC50 17.68 mu M. Compound 8n arrested cell cycle at G2/M phase and was non-toxic to human normal kidney cell line. The potent compound 8n binds well with human NAT-1 protein with remarkable hydrogen bonding and pi-pi interactions. Molecular dynamic studies of 8n further confirm the target for these molecules. Target quinolinone-thiazolidinones were found to be new class of compounds targeting hNAT-1 and can serve as new lead compounds in drug discovery

Azun candina polomer, por una vida digna y decorosa. clase media y empleados públicos en el siglo xx chileno

El libro, al que en la presente reseña se hace referencia, fue escrito porla Doctora en Historia, por la Universidad Católica de Valparaíso conmención en historia de Chile, Azun Candina Polomer. Sus principalesáreas de interés son, la Historia Social de Chile y América Latina en el sigloXX. Su carrera académica se ha desarrollado en el contexto de los procesosde democratización y, consecuentemente, su trabajo se ha centrado en temascomo la memoria, el autoritarismo y la reforma democrática del Estado.En su trabajo, como historiadora, puede apreciarse un intento por contribuir, desde la Historia,al debate en torno a la convivencia democrática, la participación, la construcción deidentidades colectivas y la superación de situaciones históricas, como el autoritarismo y laviolencia

Synthesis, crystal structure elucidation, Hirshfeld surface analysis, 3D energy frameworks and DFT studies of 2-(4-fluorophenoxy) acetic acid

The compound 2-(4-fluorophenoxy) acetic acid was synthesized by refluxing, 4-fluoro-phenol as a starting material with ethyl chloroacetate in acetone as solvent. The compound crystallizes in the monoclinic crystal system with the space group P21/c. Crystal data for C8H7FO3, a = 13.3087(17) Å, b = 4.9912(6) Å, c = 11.6018(15) Å, β = 104.171(4)°, V = 747.21(16) Å3, Z = 4, T = 293(2) K, μ(CuKα) = 1.142 mm-1, Dcalc = 1.512 g/cm3, 8759 reflections measured (13.72° ≤ 2Θ ≤ 130.62°), 1246 unique (Rint = 0.0528) which were used in all calculations. The final R1 was 0.0458 (>2sigma(I)) and wR2 was 0.1313 (all data). The structure was stabilized by C-H···O and C-H···Cg interactions. The intermolecular interactions in the crystal were studied using Hirshfeld surface analysis. 3D energy frameworks were computed to visualize the packing modes. DFT calculations were performed. The FMOs were studied to estimate the kinetic stability and reactivity of the molecule. The MEP surface was generated to investigate the charge distribution and chemical reactive sites in the molecule

Construction of Bi2S3/TiO2/MoS2 S-Scheme Heterostructure with a Switchable Charge Migration Pathway for Selective CO2 Reduction

Switching between the redox potential of an appropriate semiconductor heterostructure could show critical applications in selective CO2 reduction. Designing a semiconductor photocatalyst with a wavelength-dependent response is an effective strategy for regulating the direction of electron flow and tuning the redox potential. Herein, the switching mechanism between two charge migration pathways and redox potentials in a Bi2S3/TiO2/MoS2 heterostructure by regulating the light wavelength is achieved. In situ irradiated X-ray photoelectron spectroscopy (ISI-XPS), electron spin resonance (ESR), photoluminescence (PL), and experimental scavenger analyses prove that the charge transport follows the S-scheme approach under UV–vis–NIR irradiation and the heterojunction approach under vis–NIR irradiation, confirming the switchable feature of the Bi2S3/TiO2/MoS2 heterostructure. This switchable feature leads to the reduction of CO2 molecules to CH3OH and C2H5OH under UV–vis–NIR irradiation, while CH4 and CO are produced under Vis–NIR irradiation. Interestingly, the apparent quantum efficiency of the optimal composite at λ = 600 nm is 4.23%. This research work presents an opportunity to develop photocatalysts with switchable charge transport and selective CO2 reduction.The authors are thankful to the DST National Single Crystal Diffractometer Facility Laboratory, DoS in Physics, UPE, IOE, and DST-PURSE, Vijnana Bhavana, University of Mysore, Mysuru, for providing the required facilities. The authors extend their appreciation to the Researchers Supporting Project number (RSP-2021/381), King Saud University, Riyadh, Saudi Arabia.Scopu

5-(3,5-Difluorophenyl)-1-(4-fluorophenyl)-3-trifluoromethyl-1H-pyrazole

In the title compound, C16H8F6N2, the dihedral angle between the pyrazole and difluorobenzene rings is 50.30 (13)°, while those between the pyrazole and fluorobenzene rings and between the difluorobenzene and fluorobenzene rings are 38.56 (13) and 53.50 (11)°, respectively. Aromatic π–π stacking interactions between adjacent difluorobenzene rings [centroid–centroid separation = 3.6082 (11) Å] link the molecules into dimers parallel to [21-2]

Crystal structure, Hirshfeld surfaces, topology, energy frameworks and dielectric studies of 1-(2-chlorophenyl)-3,3-bis(methylthio)prop-2-en-1-one

The title compound 1-(2-chlorophenyl)-3,3-bis(methylthio)prop-2-en-1-one (1) have been synthesized, crystallized and characterized using FT-IR, H-1 NMR, C-13 NMR, LCMS and confirmed by single crystal X-ray diffraction method. In addition, the intermolecular interactions in the crystal structure are analyzed using Hirshfeld surfaces computational method. The (1) crystallizes in a monoclinic crystal system (space group P2(1)/c) with cell parameters a= 17.0132(9) angstrom, b = 8.6521(4) angstrom, c = 8.2815(7) angstrom, beta=95.512(6)degrees and Z=4. Intermolecular hydrogen bonds/interactions of the type C center dot center dot center dot H center dot center dot center dot O, C-H center dot center dot center dot S, C-H center dot center dot center dot Cg and C-Cl center dot center dot center dot Cg stabilize the crystal structure. The intermolecular interactions responsible for crystal packing are analyzed using Hirshfeld surfaces computational method, 2D finger print plots, electrostatic potential surfaces, toplogy surfaces curvedness (C) and shape index (S), enrichment ratio (E) and 3D energy frameworks]. In addition the dielectric studies were performed for the title molecule. The crystal structure database (CSD) analysis was carried out for structural conformation and crystal packing confirmation. Overall structural studies confirmed that the intermolecular interactions of the type S center dot center dot center dot S chalocogen bonds are involved in crystal packing in addition to the C11-H11 center dot center dot center dot O1, C10-HIM center dot center dot center dot O1, two C10-H10 center dot center dot center dot S1, C4-H1 center dot center dot center dot Cg1 and C1-C11 center dot center dot center dot Cg1 interactions