Design, synthesis, biological and evaluation of 3‑carboxy‑coumarin sulfonamides as potential antiproliferative agents targeting HDAC6.

Breast cancer (BC) is the most common cancer and the main cause of mortality due to cancer in women around the World. Histone deacetylase 6 (HDAC6) is a promising target for the treatment of BC. In the present study, a series of novel 3-carboxy-coumarin sulfonamides, analogs of belinostat, targeting HDAC6 were designed and synthesized.

Ethanolic Extract of Leaves Affects Viability, Survival, Migration, and the Formation and Growth of 3D Cultures of the Tumourigenic Murine HPV-16+-Related Cancer Cell Line.

(SO) is one of the most widely used plants in traditional medicine worldwide. In the present study, the effect of an ethanolic extract of leaves on hallmarks of cancer of HPV-16-positive cancer tumorigenic cells, TC-1, was analyzed in vitro. Phytochemical and spectroscopic analysis were performed.

Molecular structure and selective theophylline complexation by conformational change of diethyl N,N'-(1,3-phenylene)dicarbamate.

The receptor ability of diethyl N,N'-(1,3-phenylene)dicarbamate (1) to form host-guest complexes with theophylline (TEO) and caffeine (CAF) by mechanochemistry was evaluated. The formation of the 1-TEO complex (CHNO·CHNO) was preferred and involves the conformational change of one of the ethyl carbamate groups of 1 from the endo conformation to the exo conformation to allow the formation of intermolecular interactions. The formation of an N-H.

Indolealkylamines in the venom of the scorpion Thorellius intrepidus.

Scorpions are a group of arthropods that strike fear in many people due to their severe medical symptoms, even death, caused by their venomous stings. Even so, not all scorpion species contain harmful venoms against humans but still have valuable bioactive molecules, which could be used in developing new pharmaceutical leads for treating important diseases. This work conducted a comprehensive analysis of the venom from the scorpion Thorellius intrepidus.

Tracking SARS-CoV-2 introductions in Mozambique using pandemic-scale phylogenies: a retrospective observational study.

Background: From the start of the SARS-CoV-2 outbreak, global sequencing efforts have generated an unprecedented amount of genomic data. Nonetheless, unequal sampling between high-income and low-income countries hinders the implementation of genomic surveillance systems at the global and local level. Filling the knowledge gaps of genomic information and understanding pandemic dynamics in low-income countries is essential for public health decision making and to prepare for future pandemics.

Crystal structure and characterization of the sulfamethazine-piperidine salt.

Sulfamethazine [N-(4,6-dimethylpyrimidin-2-yl)sulfanilamide] is an antimicrobial drug that possesses functional groups capable of acting as hydrogen-bond donors and acceptors, which make it a suitable supramolecular building block for the formation of cocrystals and salts. We report here the crystal structure and solid-state characterization of the 1:1 salt piperidinium sulfamethazinate (PPD·SUL, CHN·CHNOS) (I). The salt was obtained by the solvent-assisted grinding method and was characterized by IR spectroscopy, powder X-ray diffraction, solid-state C NMR spectroscopy and thermal analysis [differential scanning calorimetry (DSC) and thermogravimetric analysis (TGA)].

Use of the Xiaomi Mi Band for sleep monitoring and its influence on the daily life of older people living in a nursing home.

Lower quantity and poorer sleep quality are common in most older adults, especially for those who live in a nursing home. The use of wearable devices, which measure some parameters such as the sleep stages, could help to determine the influence of sleep quality in daily activity among nursing home residents. Therefore, this study aims to analyse the influence of sleep and its changes concerning the health status and daily activity of older people who lived in a nursing home, by monitoring the participants for a year with Xiaomi Mi Band 2.

Dihydropyrazole-Carbohydrazide Derivatives with Dual Activity as Antioxidant and Anti-Proliferative Drugs on Breast Cancer Targeting the HDAC6.

Breast cancer (BC) is the most frequently diagnosed cancer and is the second-most common cause of death in women worldwide. Because of this, the search for new drugs and targeted therapy to treat BC is an urgent and global need. Histone deacetylase 6 (HDAC6) is a promising anti-BC drug target associated with its development and progression.

Synthesis, Optical Characterization in Solution and Solid-State, and DFT Calculations of 3-Acetyl and 3-(1'-(2'-Phenylhydrazono)ethyl)-coumarin-(7)-substituted Derivatives.

Intramolecular charge transfer (ICT) effects are responsible for the photoluminescent properties of coumarins. Hence, optical properties with different applications can be obtained by ICT modulation. Herein, four 3-acetyl-2-chromen-2-ones (-) and their corresponding fluorescent hybrids 3- (phenylhydrazone)-chromen-2-ones (-) were synthesized in 74-65% yields.

Crystal structures of cocrystals of 2,7-dihydroxynaphthalene with isoniazid and piracetam.

Cocrystals of 2,7-dihydroxynaphthalene (DHN, or naphthalene-2,7-diol) with isoniazid (pyridine-4-carbohydrazide) (INH), denoted DHN-INH [CHO·CHNO, (I)], and piracetam [2-(2-oxopyrrolidin-1-yl)acetamide] (PIR), denoted DHN-PIR [CHO·CHNO, (II)], were obtained by the solvent-assisted grinding method and characterized by IR spectroscopy, powder X-ray diffraction and single-crystal X-ray diffraction. Cocrystal (I) crystallized in the triclinic space group P-1 and showed a 2:2 stoichiometry. DHN and INH molecules are connected by O-H.

Study for the Design of a Protocol to Assess the Impact of Stress in the Quality of Life of Workers.

(1) Background: Work stress is one of the most relevant issues in public health. It has a significant impact on health, especially the development of mental disorders, causing occupational imbalance. There is a growing interest in the development of tools with a positive effect on workers.

Study Protocol on the Validation of the Quality of Sleep Data from Xiaomi Domestic Wristbands.

(1) : Sleep disorders are a common problem for public health since they are considered potential triggers and predictors of some mental and physical diseases. Evaluating the sleep quality of a person may be a first step to prevent further health issues that diminish their independence and quality of life. Polysomnography (PSG) is the "gold standard" for sleep studies, but this technique presents some drawbacks.

Mechanochemical Synthesis and Structure of the Tetrahydrate and Mesoporous Anhydrous Metforminium(2+)-,'-1,4-Phenylenedioxalamic Acid (1:2) Salt: The Role of Hydrogen Bonding and n→π * Charge Assisted Interactions.

A new organic salt of metformin, an antidiabetic drug, and ,'-(1,4-phenylene)dioxalamic acid, was mechanochemically synthesized, purified by crystallization from solution and characterized by single X-ray crystallography. The structure revealed a salt-type crystal hydrate composed of one dicationic metformin unit, two monoanionic units of the acid and four water molecules, namely HMf(HpOXA)∙4HO. X-ray powder, IR, C-CPMAS, thermal and BET adsorption-desorption analyses were performed to elucidate the structure of the molecular and supramolecular structure of the anhydrous microcrystalline mesoporous solid HMf(HpOXA).

Male-specific features are reduced in Mecp2-null mice: analyses of vasopressinergic innervation, pheromone production and social behaviour.

Deficits in arginine vasopressin (AVP) and oxytocin (OT), two neuropeptides closely implicated in the modulation of social behaviours, have been reported in some early developmental disorders and autism spectrum disorders. Mutations in the X-linked methyl-CpG-binding protein 2 (MECP2) gene are associated to Rett syndrome and other neuropsychiatric conditions. Thus, we first analysed AVP and OT expression in the brain of Mecp2-mutant mice by immunohistochemistry.

Crystal structure of a new polymorph of 3-acetyl-8-meth-oxy-2-chromen-2-one.

A new polymorphic form of the title compound, CHO, is described in the ortho-rhom-bic space group and = 8, as compared to polymorph I, which crystallizes in the monoclinic space group 2/ and = 8 [Li (2012). , 1003-1007.].

Cytotoxic Acetogenins from the Roots of .

, known in Mexico as "cabeza de negro" or "ilama", belongs to the Annonaceae family. Its roots are employed in folk medicine in several regions of Mexico. Taking that information into account, a chemical and biological analysis of the components present in the roots of this species was proposed.

Crystal structure, DFT calculations and evaluation of 2-(2-(3,4-dimethoxyphenyl)ethyl)isoindoline-1,3-dione as AChE inhibitor.

Dioxoisoindolines have been included as a pharmacophore group in diverse drug-like molecules with a wide range of biological activity. Various reports have shown that phthalimide derivatives are potent inhibitors of AChE, a key enzyme involved in the deterioration of the cholinergic system during the development of Alzheimer's disease. In the present study, 2-(2-(3,4-dimethoxyphenyl)ethyl)isoindoline-1,3-dione was synthesized, crystallized and evaluated as an AChE inhibitor.

Crystal structure of pharmaceutical cocrystals of 2,6-diaminopyridine with piracetam and theophylline.

Pharmaceutical cocrystals are crystalline solids formed by an active pharmaceutical ingredient and a cocrystal former. The cocrystals 2,6-diaminopyridine (DAP)-piracetam [PIR; systematic name: 2-(2-oxopyrrolidin-1-yl)acetamide] (1/1), CHN·CHNO, (I), and 2,6-diaminopyridine-theophylline (TEO; systematic name: 1,3-dimethyl-7H-purine-2,6-dione) (1/1), CHN·CHNO, (II), were prepared by the solvent-assisted grinding method and were characterized by IR spectroscopy and powder X-ray diffraction. Cocrystal (I) crystallized in the orthorhombic space group Pbca and showed a 1:1 stoichiometry.

HPLC-DAD method development and validation for the quantification of hydroxymethylfurfural in corn chips by means of response surface optimisation.

In recent years, there has been an increased concern about the presence of toxic compounds derived from the Maillard reaction produced during food cooking at high temperatures. The main toxic compounds derived from this reaction are acrylamide and hydroxymethylfurfural (HMF). The majority of analytical methods require sample treatments using solvents which are highly polluting for the environment.

Solventless Synthesis of Poly(pyrazolyl)phenyl-methane Ligands and Thermal Transformation of Tris(3,5-dimethylpyrazol-1-yl)phenylmethane.

The solventless synthesis of tris(pyrazolyl)phenylmethane ligands of formula C₆H₅C(Pz)₃ (R = H, Me), starting from PhCCl₃ and 3,5-dimethylpyrazole (Pz) or pyrazole (Pz) was performed. The sterically crowded C₆H₅C(Pz)₃ is thermally transformed into the bis(pyrazolyl)(-pyrazolyl)phenylmethane ligand Pz-C₆H₄CH(Pz)₂. In this compound both Pz rings are linked through the N-atom to the methine C-atom.

Carbonyl-carbonyl interactions and amide π-stacking as the directing motifs of the supramolecular assembly of ethyl N-(2-acetylphenyl)oxalamate in a synperiplanar conformation.

The title compound, C12H13NO4, is one of the few examples that exhibits a syn conformation between the amide and ester carbonyl groups of the oxalyl group. This conformation allows the engagement of the amide H atom in an intramolecular three-centred hydrogen-bonding S(6)S(5) motif. The compound is self-assembled by C=O.

Helical supramolecular assembly of N2,N2')bis[3-(morpholin-4-yl)propyl]-N1,N1'-(1,2-phenylene)dioxalamide dimethyl sulfoxide monosolvate.

In the title compound, C(24)H(36)N(6)O(6)·C(2)H(6)OS, the carbonyl groups are in an antiperiplanar conformation, with O=C-C=O torsion angles of 178.59 (15) and -172.08 (16)°.

(E)-4-Hy-droxy-2-{[(2-phenyl-eth-yl)iminium-yl]meth-yl}phenolate.

The title Schiff base compound, C(15)H(15)NO(2), crystallized as the iminium-phenolate zwitterion. The H atom is localized on the imine N atom, forming a strong intra-molecular hydrogen bond with the phenolate O atom, and giving rise to an S(6) ring motif. The mol-ecule has an E conformation about the C=N bond.

Synthesis and in vitro antioxidant activity evaluation of 3-carboxycoumarin derivatives and QSAR study of their DPPH• radical scavenging activity.

The in vitro antioxidant activities of eight 3-carboxycoumarin derivatives were assayed by the quantitative 1,1-diphenyl-2-picrylhydrazil (DPPH•) radical scavenging activity method. 3-Acetyl-6-hydroxy-2H-1-benzopyran-2-one (C1) and ethyl 6-hydroxy-2-oxo-2H-1-benzopyran-3-carboxylate (C2) presented the best radical-scavenging activity. A quantitative structure-activity relationship (QSAR) study was performed and correlated with the experimental DPPH• scavenging data.