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Polarity Matters: Dielectric Relaxation in All--Multifluorinated Cycloalkanes.

J Phys Chem B 2021 04 5;125(14):3700-3709. Epub 2021 Apr 5.

Department of Physics, University of Ioannina, 451 10 Ioannina, Greece.

The polarity of all--multifluorinated cyclohexanes can be fine-tuned by the number and relative orientation of fluoro substituents, giving rise to a series of compounds with strong dipole moments. Simulations provided the energetics, the dipole moments, and the respective molecular polarizabilities, while dielectric spectroscopy gave information on the dielectric permittivities and the molecular dynamics. In special cases, dipole moments in excess of 6 D and dielectric permittivities of over 300 were obtained by simulation and experiment. Read More

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Optimize the preparation of FeO-modified magnetic mesoporous biochar and its removal of methyl orange in wastewater.

Environ Monit Assess 2021 Mar 10;193(4):179. Epub 2021 Mar 10.

School of Architecture and Civil Engineering, Anhui Polytechnic University, Wuhu, 241000, China.

In this paper, Eichhornia Crassipes stems were used as biomass feedstock, and Fe was used as the precursor solution to prepare FeO-modified magnetic mesoporous biochar (FeO@BC). By using Box-Behnken design (BBD) response surface methodology, the influences of three preparation parameters (X = Fe concentration, X = pyrolysis temperature and X = pyrolysis time) on the adsorption of methyl orange (MO) by FeO@BC were investigated, and a reliable response surface model was constructed. The results show that XX and XX have a significant influence on the adsorption of MO by FeO@BC. Read More

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Tire wear particle and leachate exposures from a pristine and road-worn tire to Hyalella azteca: Comparison of chemical content and biological effects.

Aquat Toxicol 2021 Feb 2;232:105769. Epub 2021 Feb 2.

Department of Science and Environment, Roskilde University, Universitetsvej 1, PO Box 260, 4000 Roskilde, Denmark; Department of Biosciences, University of Oslo, PO Box 1066, N-0316 Oslo, Norway. Electronic address:

Tire emissions have emerged as an environmental contaminant of concern. To fully understand their effects to biota, research is needed from different stages of a tire's lifecycle. In this study we exposed freshwater Hyalella azteca to tire wear particles (TWPs) as particle suspensions or their respective chemical leachates (the chemicals released from tire particles into water) from a pristine (P-TWP) and worn (W-TWP) tire of same make and model. Read More

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February 2021

Comparing the efficacy and selectivity of Ck2 inhibitors. A phosphoproteomics approach.

Eur J Med Chem 2021 Mar 27;214:113217. Epub 2021 Jan 27.

Department of Biomedical Sciences, University of Padua, Padova, Italy; CNR Institute of Neurosciences, Padova, Italy. Electronic address:

CK2 (an acronym derived from the misnomer "casein kinase 2") denotes a ubiquitous, highly pleiotropic protein kinase which has been implicated in global human pathologies, with special reference to cancer. A large spectrum of fairly selective, cell permeable CK2 inhibitors are available, one of which, CX4945 is already in clinical trials for the treatment of neoplasia. Another recently developed CK2 inhibitor, GO289, displays in vitro potency and selectivity comparable to CX4945. Read More

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Molecular Docking of Azithromycin, Ritonavir, Lopinavir, Oseltamivir, Ivermectin and Heparin Interacting with Coronavirus Disease 2019 Main and Severe Acute Respiratory Syndrome Coronavirus-2 3C-Like Proteases.

J Nanosci Nanotechnol 2021 04;21(4):2075-2089

Laboratory of Preparation and Computation of Nanomaterials (LPCN), Federal University of Pará, C. P. 479, 66075-110 Belem, PA, Brazil.

In the current pandemic situation raised due to COVID-19, drug reuse is emerging as the first line of treatment. The viral agent that causes this highly contagious disease and the acute respiratory syndrome coronavirus (SARS-CoV) share high nucleotide similarity. Therefore, it is structurally expected that many existing viral targets are similar to the first SARS-CoV, probably being inhibited by the same compounds. Read More

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Medicinal plants used in Jeddah, Saudi Arabia: Phytochemical screening.

Saudi J Biol Sci 2021 Jan 11;28(1):805-812. Epub 2020 Nov 11.

Biological Sciences Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia.

Ethnobotanical and phytochemical studies are useful to discover new drugs. Phytochemical screening is an important step in the detection of the bioactive components existing in medicinal plants that are used in traditional medicine. Very few phytochemical studies investigating medicinal plants used in traditional medicine exist in Saudi Arabia. Read More

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January 2021

Antimicrobial activity of novel 5-benzylidene-3-(3-phenylallylideneamino)imidazolidine-2,4-dione derivatives causing clinical pathogens: Synthesis and molecular docking studies.

J Infect Public Health 2020 Dec 21;13(12):1951-1960. Epub 2020 Oct 21.

Research Department of Chemistry, Nehru Memorial College (Affiliated to Bharathidasan University), Puthanampatti - 621007, Tiruchirappalli District, Tamil Nadu, India. Electronic address:

Background: This work is development of new hydantoin molecules as treatment of potential antibacterial and antifungal activity against clinical pathogens causing infectious disease. Synthesized compounds were evaluated in molecular docking studies, the most effective compound is used to dock against the targets of 1U1Z, and 1AI9 kinases, to evaluate its binding affinity, hoping to rationalize and obtain potent of antibacterial, antifungal agents.

Material And Method: The FTIR, H &C NMR, and mass spectra were used to conform new molecules and their evaluation of antimicrobial activity. Read More

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December 2020

In silico predictions on the possible mechanism of action of selected bioactive compounds against breast cancer.

In Silico Pharmacol 2020 9;8(1). Epub 2020 Nov 9.

Department of Biochemistry, Faculty of Life Sciences, Ahmadu Bello University, Zaria, Kaduna State Nigeria.

Abstract: Breast cancer is one of the leading causes of death among women. We employed in silico model to predict the mechanism of actions of selected novel compounds reported against breast cancer using ADMET profiling, drug likeness and molecular docking analyses. The selected compounds were andrographolide (AGP), dipalmitoylphosphatidic acid (DPA), 3-(4-Bromo phenylazo)-2,4-pentanedione (BPP), atorvastatin (ATS), benzylserine (BZS) and 3β,7β,25-trihydroxycucurbita-5,23()-dien-19-al (TCD). Read More

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November 2020

Pharmacophore-based virtual screening, synthesis, biological evaluation, and molecular docking study of novel pyrrolizines bearing urea/thiourea moieties with potential cytotoxicity and CDK inhibitory activities.

J Enzyme Inhib Med Chem 2021 Dec;36(1):15-33

Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah, Saudi Arabia.

In the current study, virtual screening of a small library of 1302 pyrrolizines bearing urea/thiourea moieties was performed. The top-scoring hits were synthesised and evaluated for their cytotoxicity against three cancer (MCF-7, A2780, and HT29) and one normal (MRC-5) cell lines. The results of the MTT assay revealed potent cytotoxic activities for most of the new compounds (IC = 0. Read More

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December 2021

[Acute and chronic cough-What is new?]

Peter Kardos

Pneumologe (Berl) 2020 Oct 9:1-9. Epub 2020 Oct 9.

Lungenzentrum Maingau, Fachärztliche Gemeinschaftspraxis für Allergologie, Pneumologie und Schlafmedizin, Friedberger Anlage 31-32, 60316 Frankfurt am Main, Deutschland.

The most frequent cause of acute cough (lasting up to 3 weeks) or subacute cough (3-8 weeks) is a viral infection, which is mostly a self-limiting disease in otherwise healthy persons. Some herbal compounds, the antitussive dextromethorphan and ambroxol are effective for symptom relief. Antibiotics are ineffective and should not be used due to resistance development. Read More

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October 2020

In Vitro Assessment of the Genotoxic Hazard of Novel Hydroxamic Acid- and Benzamide-Type Histone Deacetylase Inhibitors (HDACi).

Int J Mol Sci 2020 Jul 3;21(13). Epub 2020 Jul 3.

Institute of Toxicology, Medical Faculty, Heinrich Heine University Duesseldorf, Moorenstrasse 5, D-40225 Düsseldorf, Germany.

Histone deacetylase inhibitors (HDACi) are already approved for the therapy of leukemias. Since they are also emerging candidate compounds for the treatment of non-malignant diseases, HDACi with a wide therapeutic window and low hazard potential are desirable. Here, we investigated a panel of 12 novel hydroxamic acid- and benzamide-type HDACi employing non-malignant V79 hamster cells as toxicology guideline-conform in vitro model. Read More

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Improving Membrane Permeation in the Beyond Rule-of-Five Space by Using Prodrugs to Mask Hydrogen Bond Donors.

ACS Chem Biol 2020 08 20;15(8):2070-2078. Epub 2020 Jul 20.

Monash Institute of Pharmaceutical Sciences, Monash University, Parkville, Victoria 3052, Australia.

A wide range of drug targets can be effectively modulated by peptides and macrocycles. Unfortunately, the size and polarity of these compounds prevents them from crossing the cell membrane to reach target sites in the cell cytosol. As such, these compounds do not conform to standard measures of drug-likeness and exist in beyond the rule-of-five space. Read More

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The development of a predictive model to identify potential HIV-1 attachment inhibitors.

Comput Biol Med 2020 05 15;120:103743. Epub 2020 Apr 15.

The School of Computer Science, University of Sunderland, St Peters Campus, Sunderland, SR6 ODD, UK. Electronic address:

Despite the significant progress in managing patients infected with HIV through the development of Highly Active Anti-Retroviral Therapy (HAART), major challenges and opportunities remain to be explored. Of particular interest, is the binding of glycoprotein 120 (gp120) to the primary cellular receptor Cluster of Differentiation 4 (CD4). In this work we describe our two phased computational process to identify useful compounds capable of binding to the gp120 protein for therapeutic purposes. Read More

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Impact of external amino acids on fluorescent protein chromophore biosynthesis revealed by molecular dynamics and mutagenesis studies.

J Photochem Photobiol B 2020 May 14;206:111853. Epub 2020 Mar 14.

Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, Moscow 117997, Russia.

The precise positioning of catalytic amino acids against the substrate in an enzyme active site is a crucial factor in biocatalysis. Biosynthesis of the chromophores of fluorescent proteins (FPs) is an autocatalytic process that must conform to these requirements. Here, we show that, in addition to the internal amino acid residues in the proximity of the chromophore, chromophore biosynthesis is influenced by the remote amino acids exposed on the outer surface of the β-barrel structure of the FP. Read More

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Dispersion simulation of odorous compounds from waste collection vehicles: Mobile point source simulation with ModOdor.

Sci Total Environ 2020 Apr 22;711:135109. Epub 2019 Nov 22.

School of Environment, Tsinghua University, Beijing 100084, China.

Odour pollution from municipal solid waste is a public nuisance and a threat to the health of residents nearby. Attention and understanding towards odour emissions from waste collection vehicles are insufficient, and dispersion simulation using conventional modelling tools cannot be applied because their special operational characteristics do not conform to either point or linear sources. This study proposes a new dispersion simulation method for mobile point sources with ModOdor, which is a 3D numerical model previously developed by the authors. Read More

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Glutaminyl-tRNA Synthetase from Pseudomonas aeruginosa: Characterization, structure, and development as a screening platform.

Protein Sci 2020 04 24;29(4):905-918. Epub 2019 Dec 24.

University of Texas Rio Grande Valley, Edinburg, Texas.

Pseudomonas aeruginosa has a high potential for developing resistance to multiple antibiotics. The gene (glnS) encoding glutaminyl-tRNA synthetase (GlnRS) from P. aeruginosa was cloned and the resulting protein characterized. Read More

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Bioaccumulation potential of naphthenic acids and other ionizable dissolved organics in oil sands process water (OSPW) - A review.

Sci Total Environ 2020 Apr 23;712:134558. Epub 2019 Nov 23.

Canada's Oil Sands Innovation Alliance (COSIA), 520 5th Avenue SW, Suite 1700, Calgary, AB T2P3R7, Canada. Electronic address:

Bitumen recovery via mining in Alberta's Athabasca region generates large quantities of oil sands process water (OSPW). Aquatic toxicity of OSPW has been well-studied and the class of organic compounds referred to as naphthenic acids (NAs) are consistently implicated as the primary driver. Proposed lease closure options include treated produced waters in reclaimed landscapes such as pit lakes and wetlands. Read More

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Genome-Wide Analyses Revealed Remarkable Heterogeneity in Pathogenicity Determinants, Antimicrobial Compounds, and CRISPR-Cas Systems of Complex Phytopathogenic Genus .

Pathogens 2019 Nov 20;8(4). Epub 2019 Nov 20.

Department of Plant and Environmental Protection Sciences, University of Hawaii at Manoa, Honolulu, HI 96822, USA.

The genus comprises pectolytic enterobacteria defined as the causal agents of soft rot, blackleg, and aerial stem rot diseases of potato and economically important crops. In this study, we undertook extensive genome-wide comparative analyses of twelve species that conform the genus. Bioinformatics approaches outlined a low nucleotide identity of and with other species, while . Read More

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November 2019

A computational approach to explore and identify potential herbal inhibitors for the p21-activated kinase 1 (PAK1).

J Biomol Struct Dyn 2020 Aug 5;38(12):3514-3526. Epub 2019 Sep 5.

PAK Research Center, University of the Ryukyus, Okinawa, Japan.

The oncogenic kinase PAK1 (p21-activated kinase 1) is involved in developing many diseases including cancers, neurofibromatosis, Alzheimer's disease, diabetes (type 2), and hypertension. Thus, it is thought to be a prominent therapeutic target, and its selective inhibitors have a huge market potential. Recently, herbal PAK1 inhibitors have gained immense interest over synthetic ones mainly due to their non-toxic effects. Read More

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Green Synthesis of Privileged Benzimidazole Scaffolds Using Active Deep Eutectic Solvent.

Molecules 2019 Aug 8;24(16). Epub 2019 Aug 8.

Department of Health Sciences, Magna Græcia University, Viale Europa, 88100 Germaneto CZ, Italy.

The exploitation and use of alternative synthetic methods, in the face of classical procedures that do not conform to the ethics of green chemistry, represent an ever-present problem in the pharmaceutical industry. The procedures for the synthesis of benzimidazoles have become a focus in synthetic organic chemistry, as they are building blocks of strong interest for the development of compounds with pharmacological activity. Various benzimidazole derivatives exhibit important activities such as antimicrobial, antiviral, anti-inflammatory, and analgesic activities, and some of the already synthesized compounds have found very strong applications in medicine praxis. Read More

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Pyrite and Organic Compounds Coexisting in Intrusive Mafic Xenoliths (Hyblean Plateau, Sicily): Implications for Subsurface Abiogenesis.

Orig Life Evol Biosph 2019 Jun 13;49(1-2):19-47. Epub 2019 Jul 13.

Department of Chemical Sciences, University of Catania, Viale Andrea Doria 6, 95125, Catania, Italy.

Pyrite and organic matter closely coexist in some hydrothermally-altered gabbroic xenoliths from the Hyblean Plateau, Sicily. The representative sample consists of plagioclase, Fe-oxides, clinopyroxene, pyrite and minor amounts of many other minerals. Plagioclase displays incipient albitization, clinopyroxene is deeply corroded. Read More

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Evolution from Covalent to Self-Assembled PAMAM-Based Dendrimers as Nanovectors for siRNA Delivery in Cancer by Coupled in Silico-Experimental Studies. Part II: Self-Assembled siRNA Nanocarriers.

Pharmaceutics 2019 Jul 10;11(7). Epub 2019 Jul 10.

Molecular Biology and Nanotechnology Laboratory (MolBNL@UniTS), Department of Engineering and Architecture, University of Trieste, 34127 Trieste, Italy.

In part I of this review, the authors showed how poly(amidoamine) (PAMAM)-based dendrimers can be considered as promising delivering platforms for siRNA therapeutics. This is by virtue of their precise and unique multivalent molecular architecture, characterized by uniform branching units and a plethora of surface groups amenable to effective siRNA binding and delivery to e.g. Read More

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Influence of cultivar, irrigation, ripening stage, and annual variability on the oxidant/antioxidant systems of olives as determined by MDS-PTA.

PLoS One 2019 18;14(4):e0215540. Epub 2019 Apr 18.

Department of Plant Biology, Ecology and Earth Sciences (Research Group FBCMP), Extremadura University, Badajoz, Spain.

The phenolic composition and content of olive fruit are some of the attributes that determine oil quality. This composition depends on the olive variety, the cultivation system, and the fruit's ripeness. This study considered two olive varieties (Manzanilla and Morisca), under two water regimes (irrigated and rainfed), harvested at three stages of maturation (S1, S2, and S3), over three consecutive campaigns (2011, 2012, and 2013). Read More

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January 2020

Do in vitro solubility studies on endodontic sealers demonstrate a high level of evidence? A systematic review.

Acta Odontol Scand 2019 May 8;77(4):253-263. Epub 2019 Mar 8.

a Section of Cariology and Endodontics, Department of Odontology, Faculty of Health and Medical Sciences , University of Copenhagen , Copenhagen , Denmark.

Objective: To systematically review the quality of evidence of available in vitro solubility studies on endodontic sealers according to prespecified evidence criteria.

Material And Methods: This systematic review was based on the PRISMA guidelines and the AMSTAR measurement tool. A systematic duplicate search of the literature on endodontic sealer solubility studies was conducted in PubMed and Embase databases (until 18 October 2017). Read More

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The antagonism between apigenin and protoapigenone to the PDK-1 target in Macrothelypteris torresiana.

Fitoterapia 2019 Apr 4;134:14-22. Epub 2019 Feb 4.

Conform Pharm Engineering Center, Humanwell Healthcare (group) Co. Ltd, Gaoxing Avenue, Biolake park, Wuhan, China. Electronic address:

Apigenin and protoapigenone that both have the activities against various cancer cell lines co-exist in Macrothelypteris torresiana, while the extracts of M. torresiana couldn't achieve the fine anti-tumor effects for the existence of potent anti-tumor compounds. This study disclosed an antagonism between the two compounds on the protein level to elucidate the paradox. Read More

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Characterization of Eucalyptus, Chestnut and Heather Honeys from Portugal Using Multi-Parameter Analysis and Chemo-Calculus.

Foods 2018 Nov 30;7(12). Epub 2018 Nov 30.

Department of Chemistry, University of Ioannina, Laboratory of Food Chemistry, 45110 Ioannina, Greece.

The present study was conducted to evaluate the quality and bio-functional properties of Portuguese honeys of different botanical and geographical origins. Quality parameter analyses included the determination of palynological (predominant, secondary, minor and isolated pollen percentage), physicochemical (°Brix, moisture content, pH, electrical conductivity, free acidity, total dissolved solids, salinity, vitamin C content and specific weight) including colour-metrics (CIELAB, Pfund and colour intensity determinations), along with volatile compounds identification using solid phase micro-extraction coupled to gas chromatography mass spectrometry. Bio-activity parameter analysis included the determination of in vitro antioxidant activity and total phenolic content using the 2,2-diphenyl-1-picryl-hydrazyl and Folin-Ciocalteu assays, respectively. Read More

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November 2018

Adsorption removal of anionic dyes from aqueous solutions by chitosan nanoparticles deposited on the fibrous carrier.

Chemosphere 2018 Dec 1;212:1155-1162. Epub 2018 Sep 1.

G.A. Krestov Institute of Solution Chemistry of Russian Academy of Sciences (ISC RAS), 1, Akademicheskaya St., Ivanovo, 153045, Russia.

The synthesis, characterization and environmental application of chitosan based material stable in acidic media for adsorption of anionic dyes were investigated. The adsorption material is chitosan nanoparticles immobilized on a fibrous carrier (CPF). The choice of optimal conditions for the preparation of chitosan particles and their immobilization on a chemically activated polyethylene terephthalate (PET) fiber is justified. Read More

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December 2018

Virtual Screening and Experimental Testing of B1 Metallo-β-lactamase Inhibitors.

J Chem Inf Model 2018 09 29;58(9):1902-1914. Epub 2018 Aug 29.

Department of Pharmaceutical Sciences, College of Pharmacy , Western University of Health Sciences , Pomona , California 91766-1854 , United States.

The global rise of metallo-β-lactamases (MBLs) is problematic due to their ability to inactivate most β-lactam antibiotics. MBL inhibitors that could be coadministered with and restore the efficacy of β-lactams are highly sought after. In this study, we employ virtual screening of candidate MBL inhibitors without thiols or carboxylates to avoid off-target effects using the Avalanche software package, followed by experimental validation of the selected compounds. Read More

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September 2018

Iron and manganese oxides modified maize straw to remove tylosin from aqueous solutions.

Chemosphere 2018 Aug 19;205:156-165. Epub 2018 Apr 19.

School of Traffic and Environment, Shenzhen Institute of Information Technology, Shenzhen 518172, China.

Maize straw modified by iron and manganese oxides was synthesized via a simple and environmentally friendly method. Three maize straw materials, the original maize straw, maize straw modified by manganese oxides and maize straw modified by iron and manganese oxides, were detected by SEM, BET, XPS, XRD and FTIR. The results showed that maize straw was successfully modified and maize straw modified by iron and manganese oxides has a larger surface area than MS. Read More

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Arsenic speciation in food in Belgium. Part 2: Cereals and cereal products.

Food Chem Toxicol 2018 Aug 22;118:32-41. Epub 2018 Apr 22.

CODA-CERVA-VAR Veterinary and Agrochemical Research Centre, Leuvensesteenweg 17, B-3080 Tervuren, Belgium.

This study reports results of total arsenic (As) and various As species in 75 samples of cereals and cereal products bought on the Belgian market. In addition to rice, the samples were wheat, pasta, bread and some breakfast cereals. The inorganic species arsenite (As) and arsenate (As), and the organic As compounds dimethyl arsinate (DMA) and monomethyl arsonate (MA) were the only As species detected. Read More

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