131,689 results match your criteria acidic compounds


Unexpected scaffold rearrangement product of pirenzepine found in commercial samples.

Sci Rep 2021 Dec 3;11(1):23397. Epub 2021 Dec 3.

Department of Pharmaceutical Sciences, Faculty of Life Sciences, University of Vienna, Vienna, Austria.

Pharmacovigilance aims at a better understanding of the molecular events triggered by medications to prevent adverse effects, which despite significant advances in our analytical repertoire plague the use of drugs until today. In this study, we find that clinically prescribed and commercially available pirenzepine may not be the correct compound. Pirenzepine can undergo an unexpected scaffold rearrangement from the pharmaceutical active ingredient (API) to a previously uncharacterized benzimidazole. Read More

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December 2021

Insights into the mechanism of flavor compound changes in strong flavor baijiu during storage by using the density functional theory and molecular dynamics simulation.

Food Chem 2021 Nov 2:131522. Epub 2021 Nov 2.

College of Biomass Science and Engineering, Sichuan University, Chengdu 610065, China. Electronic address:

The aging procedure/storage is essential to enhance the organoleptic quality of strong flavor baijiu (SFB). How the storage affects flavor changes in SFB, that is, the aging mechanisms remains unclear. Herein, the physical and chemical effects on the main flavor compounds of SFB during storage were investigated using the density functional theory (DFT) and molecular dynamics (MD) simulation. Read More

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November 2021

The GH3 amidosynthetases family and their role in metabolic crosstalk modulation of plant signaling compounds.

Phytochemistry 2021 Nov 30;194:113039. Epub 2021 Nov 30.

Department of Biochemistry, Nicolaus Copernicus University in Torun, Lwowska 1, 87-100, Torun, Poland. Electronic address:

The Gretchen Hagen 3 (GH3) genes encoding proteins belonging to the ANL superfamily are widespread in the plant kingdom. The ANL superfamily consists of three groups of adenylating enzymes: aryl- and acyl-CoA synthetases, firefly luciferase, and amino acid-activating adenylation domains of the nonribosomal peptide synthetases (NRPS). GH3s are cytosolic, acidic amidosynthetases of the firefly luciferase group that conjugate auxins, jasmonates, and benzoate derivatives to a wide group of amino acids. Read More

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November 2021

Nitriles as main products from the oxidation of primary amines by ferrate(VI): Kinetics, mechanisms and toxicological implications for nitrogenous disinfection byproduct control.

Water Res 2021 Nov 19;209:117881. Epub 2021 Nov 19.

School of Earth Sciences and Environmental Engineering, Gwangju Institute of Science and Technology (GIST), Gwangju 61005, Republic of Korea. Electronic address:

Ferrate (Fe(VI)), a promising water treatment oxidant, can be used for micropollutant abatement or disinfection byproduct mitigation. However, knowledge gaps remain concerning the interaction between Fe(VI) and dissolved organic matter structures, notably primary amines. This study investigated degradation kinetics and products of several aliphatic primary amines by Fe(VI). Read More

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November 2021

Semiochemical signatures associated with differential attraction of Anopheles gambiae to human feet.

PLoS One 2021 3;16(12):e0260149. Epub 2021 Dec 3.

Department of Chemistry, School of Pure and Applied Sciences, Kenyatta University, Nairobi, Kenya.

Background: Several human-produced volatiles have been reported to mediate the host-seeking process under laboratory conditions, yet no effective lure or repellent has been developed for field application. Previously, we found a gradation of the attractiveness of foot odors of different malaria free individuals to Anopheles gambiae sensu stricto Giles. In this study, foot odor of the individual with the most attractive 'smelly' feet to the An. Read More

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December 2021

Hop-derived fraction rich in beta acids and prenylflavonoids regulates the inflammatory response in dendritic cells differently from quercetin: unveiling metabolic changes by mass spectrometry-based metabolomics.

Food Funct 2021 Dec 3. Epub 2021 Dec 3.

Department of Pharmacy, University of Salerno, Fisciano, SA, Italy.

Dendritic cells (DCs) represent a heterogeneous family of immune cells that link innate and adaptive immunity and their activation is linked to metabolic changes that are essential to support their activity and function. Hence, targeting the metabolism of DCs represents an opportunity to modify the inflammatory and immune response. Among the natural matrices, (Hop) compounds have recently been shown to exhibit immunomodulatory and anti-inflammatory activity. Read More

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December 2021

Conformational preferences of Ac-Pro-azaXaa-NHMe (Xaa = Asn, Asp, Ala) and the effect of intramolecular hydrogen bonds on their stability in gas phase and solution.

J Mol Model 2021 Dec 2;27(12):368. Epub 2021 Dec 2.

LIMAS, Faculty of Sciences Dhar El Mahraz, University Sidi Mohamed Ben Abdallah, Fez, Morocco.

The conformational preferences of three azadipeptides Ac-Pro-azaXaa-NHMe [Xaa = Asn (1), Asp (2), Ala (3)] have been carried out in gas phase and solution (water) using the density functional method B3LYP/6-311 +  + G(d,p) to explore the effect of the change of side chain of azaamino acids at the i + 2 position on the stability of these components. The most stable conformations of compounds (1), (2), and (3) have an amid bond oriented trans, trans, and cis, respectively, in gas phase, whereas the orientation of amid bond in water solvent of compounds (2) and (3) has changed to cis and trans, respectively. We have also noticed the importance of backbone-side chain hydrogen bonds in the stabilization of the β turn motif in gas phase since this motif is more stable in the case of compounds (1) and (2) and less stable in the case of compound (3) in which these hydrogen bonds are absent. Read More

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December 2021

Organic microporous crystals driven by pure C-H⋯π interactions with vapor-induced crystal-to-crystal transformations.

Mater Horiz 2021 Dec 3. Epub 2021 Dec 3.

Institute of Molecular Aggregation Science, Tianjin University, Tianjin 300072, China.

Organic porous crystals constructed by only a single kind of weak molecular interaction are invaluable to understanding the nature of the formation of organic porous materials and developing new types of porous materials. Here, we designed and synthesized two pure organic compounds of PBO and PBS through integrating planar dibenzothiophene/dibenzofuran and two phenothiazine groups together with twisted C-N bonds, which form organic microporous crystals with very good stability against strong acids and bases pure C-H⋯π interactions. Accordingly, the effective absorption of toluene has been successfully realized with an adsorbing capacity of 6. Read More

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December 2021

Structure-based deep learning for binding site detection in nucleic acid macromolecules.

NAR Genom Bioinform 2021 Dec 26;3(4):lqab111. Epub 2021 Nov 26.

iMolecule, Skolkovo Institute of Science and Technology, Moscow, 121205, Russia.

Structure-based drug design (SBDD) targeting nucleic acid macromolecules, particularly RNA, is a gaining momentum research direction that already resulted in several FDA-approved compounds. Similar to proteins, one of the critical components in SBDD for RNA is the correct identification of the binding sites for putative drug candidates. RNAs share a common structural organization that, together with the dynamic nature of these molecules, makes it challenging to recognize binding sites for small molecules. Read More

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December 2021

Genome and Analysis of the Probiotic Properties of a Bacterial Endophyte, Strain MHSD3.

Front Genet 2021 11;12:672149. Epub 2021 Nov 11.

Department of Biotechnology and Food Technology, University of Johannesburg, Johannesburg, South Africa.

Sporeforming species are gaining interest in human health recently, due to their ability to withstand the harsh environment of the gastrointestinal tract. The present study explores probiotic features of strain MHSD3 through genomic analysis and probiotic assays. The draft genome of strain MHSD3 contained genes associated with tolerance to gastrointestinal stress and adhesion. Read More

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November 2021

Pharmacological Targeting of Ferroptosis in Cancer Treatment.

Curr Cancer Drug Targets 2021 Dec 1. Epub 2021 Dec 1.

Department of Applied Pharmacology, Graduate School of Medical and Dental Sciences, Kagoshima University, Kagoshima. Iran.

Ferroptosis is a non-apoptotic mode of Regulated Cell Death (RCD) driven by excessive accumulation of toxic lipid peroxides and iron overload. Ferroptosis could be triggered by inhibiting the antioxidant defense system and accumulating iron-dependent Reactive Oxygen Species (ROS) that react with polyunsaturated fatty acids in abundance. Emerging evidence over the past few years has revealed that ferroptosis is of great potential in inhibiting growth and metastasis and overcoming tumor cell resistance. Read More

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December 2021

Destabilization of Aβ fibrils by omega-3 polyunsaturated fatty acids: a molecular dynamics study.

J Biomol Struct Dyn 2021 Dec 3:1-18. Epub 2021 Dec 3.

Department of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati, Assam, India.

The senile plaques of neurotoxic aggregates of Aβ protein, deposited extraneuronally, mark the pathological hallmark of Alzheimer's disease (AD). The natural compounds such as omega-3 (ω-3) polyunsaturated fatty acids (PUFAs), which can access blood-brain barrier, are believed to be potential disruptors of preformed Aβ fibrils to cure AD with unknown mechanism. Herein, we present the destabilization potential of three ω-3 PUFAs, viz. Read More

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December 2021

Synthesis of a covalent organic framework with hydrazine linkages and its application in open-tubular capillary electrochromatography.

J Chromatogr A 2021 Nov 12;1661:462681. Epub 2021 Nov 12.

State Key Laboratory of Applied Organic Chemistry, Lanzhou University, Lanzhou 730000, China; College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000, China.

Recently, covalent organic frameworks (COFs), owning to their excellent and unique properties, are attracting the attention of numerous researchers in some areas, especially the domain of chromatographic separation. However, the application of hydrazine linkages COFs in open-tubular capillary electrochromatography (OT-CEC) lies in the early stage at present. Herein, a well-crystallized hydrazine-linked COF (Tf-DHzOH) was synthesized successfully from 2,5-dihydroxyterephtalohydrazide and 1,3,5-triformyl-benzene. Read More

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November 2021

FT-IR and synchronous fluorescence two-dimensional correlation spectroscopic analysis on the binding properties of mercury onto humic acids as influenced by pH modification and sulfide addition.

Sci Total Environ 2021 Nov 29:152047. Epub 2021 Nov 29.

Key Laboratory of Microbial Technology for Industrial Pollution Control of Zhejiang Province, College of Environment, Zhejiang University of Technology, Hangzhou 310014, China. Electronic address:

Mercuric Hg ion forms strong complexes with dissolved organic matter (DOM) in natural waters. The complexation of Hg by sulfhydryl groups of DOM was regarded as the main mechanism for Hg-DOM interactions, particularly in anoxic sulfur and DOM-rich environments. In the present study, the influences of pH and sulfide addition on the molecular structure of Hg-DOM complexes and the characteristics of Hg binding to DOM were investigated using FT-IR and synchronous fluorescence two-dimensional correlation spectroscopic analysis. Read More

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November 2021

Too complex to fail? Targeting fatty acid metabolism for cancer therapy.

Prog Lipid Res 2021 Nov 29;85:101143. Epub 2021 Nov 29.

Cancer Biology Lab, Institute of Microbiology and Molecular Genetics, University of the Punjab, Lahore, Pakistan; Cancer Research Center (CRC), University of the Punjab, Lahore, Pakistan. Electronic address:

Given the central role of fatty acids in cancer pathophysiology, the exploitation of fatty acid metabolism as a potential antineoplastic therapy has gained much attention. Several natural and synthetic compounds targeting fatty acid metabolism were hitherto identified, and their effectiveness against cancer cell proliferation and survival was determined. This review will discuss the most clinically viable inhibitors or drugs targeting various proteins or enzymes mapped on nine interconnected fatty acid metabolism-related processes. Read More

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November 2021

A conformationally stable acyclic β-hairpin scaffold tolerating the incorporation of poorly β-sheet-prone amino acids.

Chembiochem 2021 Dec 1. Epub 2021 Dec 1.

University of Salzburg, Research Centre of Biosciences and Health Department of Molecular Biology, Billrothstra�e 11, 5020, Salzburg, AUSTRIA.

The β-hairpin is a structural element of native proteins, but it is also a useful artificial scaffold for finding lead compounds to convert into peptidomimetics or non-peptide structures for drug discovery. Since linear peptides are synthetically more easily accessible than cyclic ones, but are structurally less well-defined, we propose XWXWXpPXK(/R)X(R) as an acyclic but still rigid β-hairpin scaffold that is robust enough to accommodate different types of side chains, regardless of the secondary-structure propensity of the X residues. The high conformational stability of the scaffold results from tight contacts between cross-strand cationic and aromatic side chains, combined with the strong tendency of the d-Pro-l-Pro dipeptide to induce a type II' β-turn. Read More

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December 2021

Potential Use of Plant-Based By-Products and Waste to Improve the Quality of Gluten-Free Foods.

J Sci Food Agric 2021 Dec 2. Epub 2021 Dec 2.

Department of Soil, Plant and Food Science (DISSPA), University of Bari Aldo Moro,Via Amendola, 165/a, I-70126, Bari, Italy.

Food industries generate a high amount of waste and by-products, whose disposal has a negative impact on both the environment and the economy. Plant-based waste and by-products are rich in bioactive compounds such as dietary fibre, proteins, essential fatty acids, antioxidant compounds, vitamin and minerals, which can be exploited to reduce the nutritional deficiencies of gluten-free products. The latter are known to be rich in fats, carbohydrates and poor of bioactive compounds; in addition, the absence of gluten affects negatively textural and sensory properties. Read More

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December 2021

Uncovering the Bioactivity of Aurantiochytrium sp.: a Comparison of Extraction Methodologies.

Mar Biotechnol (NY) 2021 Dec 2. Epub 2021 Dec 2.

MARE - Marine and Environmental Sciences Centre, ESTM, Politécnico de Leiria, 2520-641, Peniche, Portugal.

Aurantiochytrium sp. is an emerging alternative source of polyunsaturated fatty acids (PUFAs), docosahexaenoic acid (DHA), and squalene, playing an important role in the phasing out of traditional fish sources for these compounds. Novel lipid extraction techniques with a focus on sustainability and low environmental footprint are being developed for this organism, but the exploration of other added-value compounds within it is still very limited. Read More

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December 2021

In silico and in vivo neuropharmacological evaluation of two γ-amino acid isomers derived from 2,3-disubstituted benzofurans, as ligands of GluN1-GluN2A NMDA receptor.

Amino Acids 2021 Dec 2. Epub 2021 Dec 2.

Instituto de Ciencias Básicas Universidad Veracruzana, Av. Dr. Luis Castelazo Ayala s/n Col. Industrial Animas, Xalapa, 91190, Veracruz, Mexico.

The GABAergic and glutamatergic neurotransmission systems are involved in seizures and other disorders of the central nervous system (CNS). Benzofuran derivatives often serve as the core in drugs used to treat such neurological disorders. The aim of this study was to synthesize new γ-amino acids structurally related to GABA and derived from 2,3-disubstituted benzofurans, analyze in silico their potential toxicity, ADME properties, and affinity for the GluN1-GluN2A NMDA receptor, and evaluate their potential activity and neuronal mechanisms in a murine model of pentylenetetrazol (PTZ)- and 4-aminopyridine (4-AP)-induced seizures. Read More

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December 2021

Access to Bromo-γ-butenolides via Zwitterion-Catalyzed Rearrangement of Cyclopropene Carboxylic Acids.

Org Lett 2021 Dec 2. Epub 2021 Dec 2.

Department of Chemistry and State Key Laboratory of Synthetic Chemistry, The Chinese University of Hong Kong, Shatin, NT, Hong Kong.

γ-Butenolides are useful structural motifs in many pharmaceutically relevant compounds. In particular, halogenated γ-butenolides are attractive building blocks because the halogen handles can readily be manipulated to give various functional molecules. In this study, a catalytic synthesis of halogenated γ-butenolides from cyclopropene carboxylic acids was developed using zwitterionic catalysts and -haloamides as the halogen sources. Read More

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December 2021

Elucidation of adsorption mechanisms and mass transfer controlling resistances during single and binary adsorption of caffeic and chlorogenic acids.

Environ Sci Pollut Res Int 2021 Dec 1. Epub 2021 Dec 1.

Centro de Investigación y Estudios de Posgrado, Facultad de Ciencias Químicas, Universidad Autónoma de San Luis Potosí, San Luis Potosí, 78210, México.

In this work, the potential of activated carbon to remove caffeic and chlorogenic acids in aqueous solution was investigated. The study focused on evaluating the single and binary adsorption equilibrium, as well as investigating the mass transfer resistances present during the process by applying diffusional models for a future scale-up of the process. For both compounds, the single adsorption equilibrium was studied at pH values of 3, 5, and 7. Read More

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December 2021

Administration time significantly affects plasma bioavailability of grape seed proanthocyanidins extract in healthy and obese Fischer 344 rats.

Mol Nutr Food Res 2021 Dec 1:e2100552. Epub 2021 Dec 1.

Universitat Rovira i Virgili, Departament de Bioquimica i Biotecnologia, Nutrigenomics Research Group, Tarragona, 43007, Spain.

Scope: Phenolic compounds are bioactive molecules that are associated with several health benefits. Metabolization and absorption are the main determinants of their bioavailability and bioactivity. Thus, the study of the factors that modulate these processes, such as sex or diet is essential. Read More

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December 2021

Anti-obesity effect of Auricularia heimuer fruiting body alcohol extraction on obese mice and crucial metabolite pathway analysis by liquid chromatography-tandem mass spectrometry.

J Food Biochem 2021 Dec 1:e14002. Epub 2021 Dec 1.

College of Food Sciences, Fujian Agriculture and Forestry University, Fuzhou, China.

In recent years, the increasing obese and overweight population has become a worldwide public health problem, as there is no effective medication to control obesity. Auricularia heimuer is rich in active substances that have potential biologically active functions. The anti-obesity effect and mechanism of Auricularia heimuer fruiting body alcohol extraction (AHA, 150-600 mg/kg·bw) was investigated in obese mice by assessing changes in endogenous liver metabolites using a liquid chromatography-tandem mass spectrometry approach. Read More

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December 2021

Assessment of the risks of copper- and zinc oxide-based nanoparticles used in Vigna radiata L. culture on food quality, human nutrition and health.

Environ Geochem Health 2021 Dec 1. Epub 2021 Dec 1.

Plant Toxicology and Molecular Biology of Microorganisms, Faculty of Sciences of Bizerta, Zarzouna, Tunisia.

The present article aims to assess the phytotoxic effects of copper and zinc oxide nanoparticles (Cu NPs, ZnO NPs) on mung bean (Vigna radiata L.) and their possible risk on food quality and safety. We also study the molecular mechanisms underlying the toxicity of nanosized Cu and ZnO. Read More

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December 2021

eQuilibrator 3.0: a database solution for thermodynamic constant estimation.

Nucleic Acids Res 2021 Nov 29. Epub 2021 Nov 29.

Department of Plant and Environmental Sciences, Weizmann Institute of Science, Herzl 234, Rehovot 7610001, Israel.

eQuilibrator (equilibrator.weizmann.ac. Read More

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November 2021

dbAMP 2.0: updated resource for antimicrobial peptides with an enhanced scanning method for genomic and proteomic data.

Nucleic Acids Res 2021 Nov 29. Epub 2021 Nov 29.

Warshel Institute for Computational Biology, The Chinese University of Hong Kong, Shenzhen 518172, China.

The last 18 months, or more, have seen a profound shift in our global experience, with many of us navigating a once-in-100-year pandemic. To date, COVID-19 remains a life-threatening pandemic with little to no targeted therapeutic recourse. The discovery of novel antiviral agents, such as vaccines and drugs, can provide therapeutic solutions to save human beings from severe infections; however, there is no specifically effective antiviral treatment confirmed for now. Read More

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November 2021

Biochemical Characterization and Storage Stability of Process Waters from Industrial Shrimp Production.

ACS Omega 2021 Nov 10;6(46):30960-30970. Epub 2021 Nov 10.

Food and Nutrition Science, Biology and Biological Engineering, Chalmers University of Technology, Gothenburg 412 96, Sweden.

Shrimp boiling water (SBW) and shrimp peeling water (SPW), generated during shrimp processing, were characterized in terms of crude composition, volatile compounds, as well as nutritional and potentially toxic elements over a 13 month sampling period. The storage stability of both waters was also evaluated. Results showed that SBW contained on median 14. Read More

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November 2021

Wound coverage by the linen dressing accelerates ulcer healing.

Postepy Dermatol Alergol 2021 Oct 5;38(5):827-841. Epub 2021 Nov 5.

Faculty of Biotechnology, Wroclaw University, Wroclaw, Poland.

Introduction: Chronic ulcers are the main cause of morbidity and mortality, and the incidence of chronic wounds is expected to increase given that people live longer and that there are civil diseases.

Aim: Much attention in the treatment of wounds concerns a dressing that involves wound cleansing, bacterial balance, exudate management and local tissue in a wound environment. These important elements of the evaluation led to the development of an interactive dressing based entirely on flax raw materials. Read More

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October 2021

Buffer concentration dramatically affects the stability of S-nitrosothiols in aqueous solutions.

Nitric Oxide 2021 Nov 27;118:59-65. Epub 2021 Nov 27.

Department of Chemistry, Virginia Commonwealth University, 1001 W Main St., Richmond, VA, 23284, USA. Electronic address:

S-nitrosothiols (RSNOs) are an important group of nitric oxide (NO)-donating compounds with low toxicity and wide biomedical applications. In this paper, we, for the first time, demonstrate that the concentration of buffer remarkably affects the stability of RSNOs including naturally occurring S-nitrosoglutathione (GSNO) and synthetic S-nitroso-N-acetylpenicillamine (SNAP). For a solution with a high concentration of GSNO (e. Read More

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November 2021

Application of the dual-tail approach for the design and synthesis of novel Thiopyrimidine-Benzenesulfonamide hybrids as selective carbonic anhydrase inhibitors.

Eur J Med Chem 2021 Nov 20;228:114004. Epub 2021 Nov 20.

Università Degli Studi di Firenze, Department NEUROFARBA - Pharmaceutical and Nutraceutical Section, University of Firenze, Via Ugo Schiff 6, I-50019, Sesto Fiorentino, Firenze, Italy. Electronic address:

A dual-tail approach was applied to the design of a novel series of 2-thiopyrimidine-benzenesulfonamides as carbonic anhydrase (CA) inhibitors. The design strategy is based on the hybridization between a benzenesulfonamide moiety as Zn binding group and 2,4-disubstituted thiopyridimidine as a tail. Among the synthesized compounds, 14h displayed the highest potency (K = 1. Read More

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November 2021