11,106 results match your criteria selectivity determined


Design, synthesis, and biological evaluation of novel benzimidazole derivatives as sphingosine kinase 1 inhibitor.

Arch Pharm (Weinheim) 2021 Jun 15:e2100080. Epub 2021 Jun 15.

Department of Chemistry of Natural and Microbial Products, Division of Pharmaceutical and Drug Industries Research, National Research Centre, Cairo, Egypt.

Sphingosine kinase 1 (SphK1) has emerged as an attractive drug target for different diseases. Recently, discovered SphK1 inhibitors have been recommended in cancer therapeutics; however, selectivity and potency are great challenges. In this study, a novel series of benzimidazoles was synthesized and evaluated as SphK1 inhibitors. Read More

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Acetotrophic sulfate-reducing consortia develop active biofilms on zeolite and glass beads in batch cultures at initial pH 3.

Appl Microbiol Biotechnol 2021 Jun 14. Epub 2021 Jun 14.

Laboratory of Microbiology, Wageningen University & Research, Stippeneng 4, 6708 WE, Wageningen, The Netherlands.

Sulfate-reducing microbial communities remain a suitable option for the remediation of acid mine drainage using several types of carrier materials and appropriate reactor configurations. However, acetate prevails as a product derived from the incomplete oxidation of most organic substrates by sulfate reducers, limiting the efficiency of the whole process. An established sulfate-reducing consortium, able to degrade acetate at initial acidic pH (3. Read More

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Molecular design of antimicrobial conjugated oligoelectrolytes with enhanced selectivity toward bacterial cells.

Chem Sci 2020 Jul 24;11(31):8138-8144. Epub 2020 Jul 24.

Center for Polymers and Organic Solids, Department of Chemistry and Biochemistry, University of California Santa Barbara CA 93106 USA

A series of cationic conjugated oligoelectrolytes (COEs) was designed to understand how variations in molecular dimensions impact the relative activity against bacteria and mammalian cells. These COEs kept a consistent distyrylbenzene framework but differed in the length of linker between the core and the cationic site and the length of substitute on the quaternary ammonium functioned group. Their antimicrobial efficacy, mammalian cell cytotoxicity, hemolytic activity, and cell association were determined. Read More

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Structural trends in the dehydrogenation selectivity of palladium alloys.

Chem Sci 2020 May 5;11(19):5066-5081. Epub 2020 May 5.

Davidson School of Chemical Engineering, Purdue University West Lafayette IN 47907 USA

Alloying is well-known to improve the dehydrogenation selectivity of pure metals, but there remains considerable debate about the structural and electronic features of alloy surfaces that give rise to this behavior. To provide molecular-level insights into these effects, a series of Pd intermetallic alloy catalysts with Zn, Ga, In, Fe and Mn promoter elements was synthesized, and the structures were determined using X-ray absorption spectroscopy (XAS) and synchrotron X-ray diffraction (XRD). The alloys all showed propane dehydrogenation turnover rates 5-8 times higher than monometallic Pd and selectivity to propylene of over 90%. Read More

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Selective pre-enrichment method to lessen time needed to recover Salmonella from commercial poultry processing samples.

Food Microbiol 2021 Oct 24;99:103818. Epub 2021 Apr 24.

Department of Population Health, Poultry Diagnostic and Research Center, University of Georgia, Athens, 30602, GA, USA. Electronic address:

Conventional Salmonella detection is time consuming, often employing a 24-h pre-enrichment step in buffered peptone water (BPW), followed by a 24-h selective enrichment in either Rappaport Vassiliadis (RV) or tetrathionate (TT) broths before streaking onto selective indicator agar. To reduce this time, we sought to optimize pre-enrichment for Salmonella recovery by evaluating the addition of selective chemicals to BPW. Duplicate samples each representative of 500 carcasses were collected by catching processing water drip under moving carcass shackle lines immediately after feather removal in each of nine commercial processing plants. Read More

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October 2021

Application of tetrahedral -deoxyribonucleic acid electrochemistry platform coupling aptazymes and hybridized hairpin reactions for the measurement of extracellular adenosine triphosphate in plants.

Anal Chim Acta 2021 Aug 24;1172:338681. Epub 2021 May 24.

Key Laboratory of Bioelectrochemistry & Environmental Analysis of Gansu Province, Northwest Normal University, Lanzhou, 730070, Gansu, China. Electronic address:

Extracellular ATP (eATP) is an important biological signal transduction molecule. Although a variety of detection methods have been extensively used in ATP sensing and analysis, accurate detection of eATP remains difficult due to its extremely low concentration and spatiotemporal distribution. Here, an eATP measurement strategy based on tetrahedral DNA (T-DNA)-modified electrode sensing platform and hybridization chain reaction (HCR) combined with G-quadruplex/Hemin (G4/Hemin) DNAzyme dual signal amplification is proposed. Read More

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ZIF-based boronic acid functionalized metal-organic frameworks for the enrichment of cis-diol-containing luteolin from food samples prior to  HPLC.

Mikrochim Acta 2021 Jun 11;188(7):229. Epub 2021 Jun 11.

Key Laboratory of Photochemical Biomaterials and Energy Storage Materials, Heilongjiang Province, College of Chemistry and Chemical Engineering, Harbin Normal University, Harbin, 150025, People's Republic of China.

Zeolite imidazole framework-based boronic acid-functionalized metal-organic frameworks ([email protected]@BA-Zr-MOFs) were developed as an adsorbent for solid phase extraction (SPE) of luteolin (LTL) from peanut shell samples. Herein, ZIF-67 as a support matrix, polydopamine (PDA) as a coating to introduce amino and hydroxyl groups on the matrix surface to fix metal-organic frameworks (MOFs), zirconium tetrachloride (ZrCl) as a precursor, terephthalic acid (TPA), and 3-carboxyphenylboronic acid (3-CPBA) as the mutual organic building blocks, and 3-CPBA was also a boronate affinity functional monomer. The effects of synthesis conditions, SPE conditions, selectivity, competitivity, reproducibility, and reusability were evaluated in detail. Read More

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Zirconium and Aluminum MOFs for Low-Pressure SO Adsorption and Potential Separation: Elucidating the Effect of Small Pores and NH Groups.

ACS Appl Mater Interfaces 2021 Jun 11. Epub 2021 Jun 11.

Institut für Anorganische Chemie und Strukturchemie, Heinrich-Heine-Universität Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf, Germany.

Finding new adsorbents for the desulfurization of flue gases is a challenging task but is of current interest, as even low SO emissions impair the environment and health. Four Zr- and eight Al-MOFs (Zr-Fum, DUT-67(Zr), NU-1000, MOF-808, Al-Fum, MIL-53(Al), NH-MIL-53(Al), MIL-53(tdc)(Al), CAU-10-H, MIL-96(Al), MIL-100(Al), NH-MIL-101(Al)) were examined toward their SO sorption capability. Pore sizes in the range of about 4-8 Å are optimal for SO uptake in the low-pressure range (up to 0. Read More

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Rhodium Complexes Targeting DNA Mismatches as a Basis for New Therapeutics in Cancers Deficient in Mismatch Repair.

Biochemistry 2021 Jun 11. Epub 2021 Jun 11.

Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States.

Cancers with microsatellite instability (MSI), which include ≤20% of solid tumors, are characterized by resistance to chemotherapy due to deficiency in the DNA mismatch repair (MMR) pathway. Rhodium metalloinsertors make up a class of compounds that bind DNA mismatches with high specificity and show selective cytotoxicity in MSI cancer cells. We determined that rhodium complexes with an N∧O coordination showed significantly increased cell potency compared with that of N∧N-coordinated compounds, and we identified [Rh(chrysi)(phen)(PPO)] (RhPPO) as the most potent, selective compound in this class. Read More

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A first-in-class anticancer dual HDAC2/FAK inhibitors bearing hydroxamates/benzamides capped by pyridinyl-1,2,4-triazoles.

Eur J Med Chem 2021 May 29;222:113569. Epub 2021 May 29.

Department of Medicinal Chemistry, Faculty of Pharmacy, Minia University, Minia, 61519, Egypt; Pharmaceutical Chemistry Department, Faculty of Pharmacy, Deraya University, Minia, Egypt. Electronic address:

Novel 5-pyridinyl-1,2,4-triazoles were designed as dual inhibitors of histone deacetylase 2 (HDAC2) and focal adhesion kinase (FAK). Compounds 5d, 6a, 7c, and 11c were determined as potential inhibitors of both HDAC2 (IC = 0.09-1. Read More

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Endogenous agonist-bound S1PR3 structure reveals determinants of G protein-subtype bias.

Sci Adv 2021 Jun 9;7(24). Epub 2021 Jun 9.

Department of Anatomy and Developmental Biology, Graduate School of Medicine, Kyoto University, Kyoto 606-8501, Japan.

Sphingosine-1-phosphate (S1P) regulates numerous important physiological functions, including immune response and vascular integrity, via its cognate receptors (S1PR1 to S1PR5); however, it remains unclear how S1P activates S1PRs upon binding. Here, we determined the crystal structure of the active human S1PR3 in complex with its natural agonist S1P at 3.2-Å resolution. Read More

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Identification of anti-Parkinson's Disease Lead Compounds from Aspergillus ochraceus Targeting Adenosin Receptors A.

ChemistryOpen 2021 Jun;10(6):630-638

School of Pharmacy, Tongji Medical College, Huazhong University of Science and Technology, 430030, Wuhan, China.

Two novel alkaloids compounds together with fifteen know metabolites were identified from Aspergillus ochraceus. The stereochemistry features of the new molecules were determined via HRESIMS, NMR, ECD, and XRD analyses. Amongst these, compounds two compounds exhibited potential efficacy as anti-Parkinson's disease with the EC values of 2. Read More

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Production of K2.1 (TREK-1) for structural studies.

Methods Enzymol 2021 1;653:151-188. Epub 2021 Apr 1.

Cardiovascular Research Institute, University of California, San Francisco, CA, United States; Departments of Biochemistry and Biophysics, and Cellular and Molecular Pharmacology, University of California, San Francisco, CA, United States; California Institute for Quantitative Biomedical Research, University of California, San Francisco, CA, United States; Kavli Institute for Fundamental Neuroscience, University of California, San Francisco, CA, United States; Molecular Biophysics and Integrated Bio-imaging Division, Lawrence Berkeley National Laboratory, Berkeley, CA, United States. Electronic address:

K (KCNK) potassium channels form 'background' or 'leak' currents that are important for controlling cell excitability in the brain, cardiovascular system, and somatosensory neurons. K2.1 (TREK-1) is one of the founding members of this family and one of the first well-characterized polymodal ion channels capable of responding to a variety of physical and chemical gating cues. Read More

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Filaricidal activity of Daniellia oliveri and Psorospermum febrifugum extracts.

Parasit Vectors 2021 Jun 7;14(1):305. Epub 2021 Jun 7.

Department of Biomedical Sciences, College of Veterinary Medicine, Iowa State University, Ames, IA, USA.

Background: Drugs currently used for controlling onchocerciasis and lymphatic filariasis (LF) are mainly microfilaricidal, with minimal or no effect on the adult worms. For efficient management of these diseases, it is necessary to search for new drugs with macrofilaricidal activities that can be used singly or in combination with existing ones. Daniellia oliveri and Psorospermum febrifugum are two plants commonly used in the local management of these infections in Bambui, a township in the North West Region of Cameroon, but there is currently no documented scientific evidence to support their claimed anthelmintic efficacy and safety. Read More

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Bouncing off walls - widths of exit channels from shallow minima can dominate selectivity control.

Chem Sci 2020 Aug 31;11(36):9937-9944. Epub 2020 Aug 31.

Department of Chemistry, University of California Davis One Shields Avenue Davis CA 95616 USA

A selectivity model based on the widths of pathways to competing products, rather than barrier heights, is formulated for the butadiene + allyl cation reaction. This model was arrived at analysis of stationary points, intrinsic reaction coordinates, potential energy surface shapes and direct dynamics trajectories, all determined using quantum chemical methods. Read More

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Differentiation of isomeric metabolites of carbamazepine based on acid-base properties; Experimental vs theoretical approach.

J Chromatogr A 2021 May 24;1651:462275. Epub 2021 May 24.

Jagiellonian University in Kraków, Faculty of Chemistry, Department of Analytical Chemistry, Gronostajowa St. 2, 30-387 Kraków, Poland.

Metabolism of carbamazepine is complex and leads to the three isomeric derivatives whose occurrence is dependent on the type of sample material. Their unambiguous differentiation is overall important. In this work, the qualitative analysis of 2-hydroxycarbamazepine, 3-hydroxycrbamazepine and carbamazepine-10,11-epoxide was attempted for the first time using capillary zone electrophoresis, based on the models linking electrophoretic mobility with pK value determining the acidity of the hydroxyl groups. Read More

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Solvation properties of acetone-water mobile phases in reversed-phase liquid chromatography.

Authors:
Sanka N Atapattu

J Chromatogr A 2021 Aug 14;1650:462252. Epub 2021 May 14.

CanAm Bioresearch Inc., Winnipeg, MB R3T 0P4, Canada. Electronic address:

The solvation parameter model is used for the selectivity evaluation of siloxane-bonded reversed-phase columns with mobile phases containing from 20-70 % (v/v) acetone-water. System constants determined at 10 % (v/v) increments of acetone solvent were utilized for the construction of system maps and correlation diagrams on five columns with different stationary phase chemistry; superficially porous octadecylsiloxane-bonded silica (Kinetex C18), electrostatic-shielded octadecylsiloxane-bonded silica (Luna Omega PS C18, diisobutyloctadecyl-bonded silica(Kinetex XB-C18), phenylhexyl-bonded silica (Kinetex Phenyl-Hexyl) and octylsiloxane-bonded silica (Kinetex C8). For all columns and acetone-water compositions the calibration n = 34 to 39 had a range for the coefficient of determination from 0. Read More

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Dichloromethane fraction of Moringa oleifera leaf methanolic extract selectively inhibits breast cancer cells (MCF7) by induction of apoptosis via upregulation of Bax, p53 and caspase 8 expressions.

Mol Biol Rep 2021 Jun 4. Epub 2021 Jun 4.

Advanced Medical and Dental Institute, Universiti Sains Malaysia, Bertam, 13200, Kepala Batas, Penang, Malaysia.

Moringa oleifera is a well-known medicinal plant which has anti-cancer and other biological activities. This research aims to determine the cytotoxic and apoptotic effect of M. oleifera leave extract on the breast cancer (MCF7) cells. Read More

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Synthesis of Novel, Dual-Targeting Ga-NODAGA-LacN-E[c(RGDfK)] Glycopeptide as a PET Imaging Agent for Cancer Diagnosis.

Pharmaceutics 2021 May 26;13(6). Epub 2021 May 26.

Division of Nuclear Medicine and Translational Imaging, Department of Medical Imaging, Faculty of Medicine, University of Debrecen, Nagyerdei krt. 98, H-4032 Debrecen, Hungary.

Radiolabeled peptides possessing an Arg-Gly-Asp (RGD) motif are widely used radiopharmaceuticals for PET imaging of tumor angiogenesis due to their high affinity and selectivity to αβ integrin. This receptor is overexpressed in tumor and tumor endothelial cells in the case of numerous cancer cell lines, therefore, it is an excellent biomarker for cancer diagnosis. The galectin-3 protein is also highly expressed in tumor cells and N-acetyllactosamine is a well-established ligand of this receptor. Read More

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Benefits and Pitfalls of HPLC Coupled to Diode-Array, Charged Aerosol, and Coulometric Detections: Effect of Detection on Screening of Bioactive Compounds in Apples.

Molecules 2021 May 28;26(11). Epub 2021 May 28.

Department of Analytical Chemistry, Faculty of Pharmacy in Hradec Králové, Charles University, 50005 Hradec Králové, Czech Republic.

The new screening method for rapid evaluation of major phenolic compounds in apples has been developed. Suitability of coupling HPLC/UHPLC separation with the diode-array detection and universal charged aerosol detection with respect to the presence of interfering substances was tested. Characteristics of both detection techniques were compared and method linearity, limits of detection and quantitation, and selectivity of them determined. Read More

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Ring-Opening Copolymerization of Cyclohexene Oxide and Cyclic Anhydrides Catalyzed by Bimetallic Scorpionate Zinc Catalysts.

Polymers (Basel) 2021 May 19;13(10). Epub 2021 May 19.

Universidad de Castilla-La Mancha, Departamento de Química Inorgánica, Orgánica y Bioquímica-Centro de Innovación en Química Avanzada (ORFEO-CINQA), Facultad de Ciencias y Tecnologías Químicas, 13071 Ciudad Real, Spain.

The catalytic activity and high selectivity reported by bimetallic heteroscorpionate acetate zinc complexes in ring-opening copolymerization (ROCOP) reactions involving CO as substrate encouraged us to expand their use as catalysts for ROCOP of cyclohexene oxide (CHO) and cyclic anhydrides. Among the catalysts tested for the ROCOP of CHO and phthalic anhydride at different reaction conditions, the most active catalytic system was the combination of complex with bis(triphenylphosphine)iminium as cocatalyst in toluene at 80 °C. Once the optimal catalytic system was determined, the scope in terms of other cyclic anhydrides was broadened. Read More

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Synthesis of Novel Fluorinated Xanthine Derivatives with High Adenosine A Receptor Binding Affinity.

Pharmaceuticals (Basel) 2021 May 19;14(5). Epub 2021 May 19.

Helmholtz-Zentrum Dresden-Rossendorf, Institute of Radiopharmaceutical Cancer Research, Department of Neuroradiopharmaceuticals, 04318 Leipzig, Germany.

The G protein-coupled adenosine A receptor is suggested to be involved in various pathological processes accompanied by increased levels of adenosine as found in inflammation, hypoxia, and cancer. Therefore, the adenosine A receptor is currently in focus as a novel target for cancer therapy as well as for noninvasive molecular imaging via positron emission tomography (PET). Aiming at the development of a radiotracer labeled with the PET radionuclide fluorine-18 for imaging the adenosine A receptor in brain tumors, one of the most potent and selective antagonists, the xanthine derivative PSB-603, was selected as a lead compound. Read More

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Assessing the Role of Calmodulin's Linker Flexibility in Target Binding.

Int J Mol Sci 2021 May 8;22(9). Epub 2021 May 8.

Department of Cell and Molecular Physiology, Loyola University Chicago, Maywood, IL 60153, USA.

Calmodulin (CaM) is a highly-expressed Ca2+ binding protein known to bind hundreds of protein targets. Its binding selectivity to many of these targets is partially attributed to the protein's flexible alpha helical linker that connects its N- and C-domains. It is not well established how its linker mediates CaM's binding to regulatory targets yet. Read More

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Adsorptive Cathodic Stripping Voltammetry for Quantification of Alprazolam.

Molecules 2021 May 16;26(10). Epub 2021 May 16.

Division of Health and Applied Sciences, Faculty of Science, Prince of Songkla University, Hat Yai, Songkhla 90112, Thailand.

A simple and highly sensitive electrochemical sensor was developed for adsorptive cathodic stripping voltammetry of alprazolam. Based on an electrochemically pretreated glassy carbon electrode, the sensor demonstrated good adsorption and electrochemical reduction of alprazolam. The morphology of the glassy carbon electrode and the electrochemically pretreated glassy carbon electrode were characterized by scanning electron microscopy/energy dispersive X-ray spectroscopy, Fourier transform infrared spectroscopy, cyclic voltammetry, and electrochemical impedance spectroscopy. Read More

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Ligand-Dependent Conformational Transitions in Molecular Dynamics Trajectories of GPCRs Revealed by a New Machine Learning Rare Event Detection Protocol.

Molecules 2021 May 20;26(10). Epub 2021 May 20.

Department of Physiology and Biophysics, Weill Cornell Medical College of Cornell University, New York, NY 10065, USA.

Central among the tools and approaches used for ligand discovery and design are Molecular Dynamics (MD) simulations, which follow the dynamic changes in molecular structure in response to the environmental condition, interactions with other proteins, and the effects of ligand binding. The need for, and successes of, MD simulations in providing this type of essential information are well documented, but so are the challenges presented by the size of the resulting datasets encoding the desired information. The difficulty of extracting information on mechanistically important state-to-state transitions in response to ligand binding and other interactions is compounded by these being rare events in the MD trajectories of complex molecular machines, such as G-protein-coupled receptors (GPCRs). Read More

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Non-Enzymatic Glucose Biosensor Based on Highly Pure TiO Nanoparticles.

Biosensors (Basel) 2021 May 11;11(5). Epub 2021 May 11.

Department of Chemistry and Research Institute of Basic Sciences, Kyung Hee University, 26 Kyungheedae-ro, Dongdaemun-gu, Seoul 02447, Korea.

This study proposes a non-enzymatic glucose sensor fabricated by synthesizing high-purity TiO nanoparticles in thermal plasma and depositing it directly on a substrate and then depositing chitosan-polypyrrole (CS-PPy) conductive polymer films by electrochemical method. The structural properties of the deposited TiO nanoparticles were analyzed by X-ray diffraction (XRD) and dynamic light scattering (DLS) system. The chemical composition and structural properties of the TiO nanoparticle layer and the conductive polymer films were confirmed by X-ray photoelectron spectroscopy (XPS) spectra and scanning electron microscope (SEM). Read More

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Separation and purification of pyrroloquinoline quinone from Gluconobacter oxydans fermentation broth using supramolecular solvent complex extraction.

Food Chem 2021 May 12;361:130067. Epub 2021 May 12.

School of Food and Biological Engineering, Henan Provincial Collaborative Innovation Center for Food Production and Safety, Zhengzhou University of Light Industry, Dongfeng Road, Zhengzhou 450002, People's Republic of China. Electronic address:

In this paper, new supramolecular extractants, which contained surfactant, alkane and alkanol, were designed and used to separate PQQ. After a series of tests, the optimal extractant composition was determined as benzalkalonium (C-C) chloride (BC): n-hexane:n-pentanol, and the highest extraction rate could reach 98%. The extraction equilibrium could be reached in five minutes. Read More

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Native Desmodesmus sp. and Chlorella sp. isolated from the Reconquista River display a different binding preference for Cu(II) and Zn(II).

J Environ Manage 2021 May 29;293:112835. Epub 2021 May 29.

Instituto de Investigación e Ingeniería Ambiental (3ia), Universidad Nacional de San Martín (UNSAM), 25 de Mayo y Francia, CP 1650, San Martin, Buenos Aires, Argentina; Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Argentina.

The present work was developed to study the metal removal performance of unicellular algae isolated from the Reconquista River and to evaluate the effect of the presence of more than one metal in the removal process. Thus, native species of unicellular algae were isolated from the highly contaminated Reconquista River. All of the isolates were classified, at genus level, based on their morphological appearance. Read More

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Substrate Selectivity of Coumarin Derivatives by Human CYP1 Enzymes: In Vitro Enzyme Kinetics and In Silico Modeling.

ACS Omega 2021 May 19;6(17):11286-11296. Epub 2021 Apr 19.

Department of Biological and Environmental Science & Nanoscience Center, University of Jyvaskyla, P.O. Box 35, FI-40014 Jyvaskyla, Finland.

Of the three enzymes in the human cytochrome P450 family 1, CYP1A2 is an important enzyme mediating metabolism of xenobiotics including drugs in the liver, while CYP1A1 and CYP1B1 are expressed in extrahepatic tissues. Currently used CYP substrates, such as 7-ethoxycoumarin and 7-ethoxyresorufin, are oxidized by all individual CYP1 forms. The main aim of this study was to find profluorescent coumarin substrates that are more selective for the individual CYP1 forms. Read More

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Structural Requirements for Modulating 4-Benzylpiperidine Carboxamides from Serotonin/Norepinephrine Reuptake Inhibitors to Triple Reuptake Inhibitors.

Biomol Ther (Seoul) 2021 May 31. Epub 2021 May 31.

College of Pharmacy, Chonnam National University, Gwangju 61186, Republic of Korea.

In this study, we determined the effect of 24 different synthetic 4-benzylpiperidine carboxamides on the reuptake of serotonin, norepinephrine, and dopamine (DA), and characterized their structure-activity relationship. The compounds with a two-carbon linker inhibited DA reuptake with much higher potency than those with a three-carbon linker. Among the aromatic ring substituents, biphenyl and diphenyl groups played a critical role in determining the selectivity of the 4-benzylpiperidine carboxamides toward the serotonin transporter (SERT) and dopamine transporter (DAT), respectively. Read More

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