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ACS Omega

Manu Anantpadma, Thomas Lane, Kimberley M Zorn, Mary A Lingerfelt, Alex M Clark, Joel S Freundlich, Robert A Davey, Peter B Madrid, Sean Ekins
We have previously described the first Bayesian machine learning models from FDA-approved drug screens, for identifying compounds active against the Ebola virus (EBOV). These models led to the identification of three active molecules in vitro: tilorone, pyronaridine, and quinacrine. A follow-up study demonstrated that one of these compounds, tilorone, has 100% in vivo efficacy in mice infected with mouse-adapted EBOV at 30 mg/kg/day intraperitoneal. This suggested that we can learn from the published data on EBOV inhibition and use it to select new compounds for testing that are active in vivo...
January 31, 2019: ACS Omega
Nileshi Saraf, Michael Villegas, Bradley Jay Willenberg, Sudipta Seal
A polydimethylsiloxane-based microfluidic device has been developed for the multiplex detection of viral envelope proteins such as Zika and chikungunya on a single platform using aptamer-analyte interactions. The channel is integrated with microsized pillars that increase the surface area allowing more aptamers to attach to the incoming envelope protein molecules, thus increasing the overall sensitivity of the system. The working of the device depends on the formation of protein-mediated sandwich morphology that is obtained using an aptamer and aptamer-functionalized gold nanoparticle (AuNP) pair...
January 31, 2019: ACS Omega
Kristine Y Deleon-Pennell, Osasere K Ero, Yonggang Ma, Rugmani Padmanabhan Iyer, Elizabeth R Flynn, Ingrid Espinoza, Solomon K Musani, Ramachandran S Vasan, Michael E Hall, Ervin R Fox, Merry L Lindsey
We hypothesized that identifying plasma glycoproteins that predict the development of heart failure following myocardial infarction (MI) could help to stratify subjects at risk. Plasma collected at visit 2 (2005-2008) from an MI subset of Jackson Heart Study participants underwent glycoproteomics and was grouped by the outcome: (1) heart failure hospitalization after visit 2 ( n = 15) and (2) without hospitalization by 2012 ( n = 45). Proteins were mapped for biological processes and functional pathways using Ingenuity Pathway Analysis and linked to clinical characteristics...
January 31, 2019: ACS Omega
Rameez Ali, Sreenivasa Anugu, Reena Chawla, Violeta G Demillo, Florian Goulinet-Mateo, Sagar Gyawali, Sunil Hamal, Dylan E Jones, Katrin Lamprecht, Truc Le, Liezel A Lumangtad, Nicholas C Pflug, Alekhya Sama, Emily D Scarbrough, Thomas W Bell
Macrocyclic triamine disulfonamides can be synthesized by double Tsuji-Trost N -allylation reaction of open-chain disulfonamides with 2-alkylidene-1,3-propanediyl bis(carbonates). The previously used Atkins-Richman macrocyclization method generally gives lower yields and requires more tedious purification of the product. Solvent, palladium source, ligand, and concentration have all been varied to optimize the yields of two key 12-membered ring bioactive compounds, CADA and VGD020. The new approach tolerates a wide range of functional groups and gives highest yields for symmetrical compounds in which the acidities of the two sulfonamide groups are matched, although the yields of unsymmetrical compounds are still generally good...
January 31, 2019: ACS Omega
Zheng Han, Olga Sergeeva, Sarah Roelle, Han Cheng, Songqi Gao, Yajuan Li, Zhenghong Lee, Zheng-Rong Lu
Positron emission tomography (PET) is a sensitive modality for cancer molecular imaging. We aim to develop a PET probe for sensitive detection and risk stratification of prostate cancer by targeting an abundant microenvironment oncoprotein, extradomain-B fibronectin (EDB-FN). The probe consists of a small ZD2 peptide specific to EDB-FN and a 64 Cu-DOTA chelate. The probe was synthesized using standard solid-phase peptide chemistry and chelated to 64 Cu prior to imaging. PET images were acquired at 4 and 22 h after intravenously injecting a 200 μCi probe into mice bearing human PC3 and LNCaP tumors, which represent highly aggressive and slow-growing prostate tumors, respectively...
January 31, 2019: ACS Omega
Lindsey Lipp, Divya Sharma, Amrita Banerjee, Jagdish Singh
Osteoporosis is a common metabolic bone disorder associated with fragility and bone fracture. Worldwide, osteoporosis results in more than 8.9 million fractures annually. Additionally, steroid treatments can cause osteoporosis as a side effect. Salmon calcitonin (sCT) is injected daily for those on steroid treatments as a means to prevent and treat osteoporosis side effects. Frequent dosing is inconvenient, uncomfortable, and often leads to compliance issues. Our objective was to develop a monomethoxy poly(ethylene glycol) (mPEG) and poly-lactic- co -glycolic acid (PLGA) thermosensitive triblock copolymer (mPEG-PLGA-mPEG)-based controlled release delivery system at an increased lactide to glycolide ratio (3...
January 31, 2019: ACS Omega
Thidarat Imyen, Wanwisa Limphirat, Günther Rupprechter, Paisan Kongkachuichay
Cu-ZnO/Al-MCM-41 catalysts were studied for NO x reduction. The total metal loading was varied as 3, 5, and 7 wt %, whereas the Cu-to-ZnO ratio was fixed at 1:1. Too high metal loading led to lower reducibility of Cu2+ , as CuO and ZnO covers on the catalyst surface could partially block pores and hinder gas molecules to access the Cu2+ ions. Subsequently, Cu loading was fixed at 2.5 wt %, whereas ZnO content was varied as 0, 2.5, and 3.5 wt %. The results demonstrated that 2.5Cu-2.5ZnO catalyst exhibits the best catalytic activity, as it gave the average NO conversion of 87%...
January 31, 2019: ACS Omega
Matthew D Bartolowits, Meiguo Xin, Dino P Petrov, Thomas J Tague, Vincent Jo Davisson
Isotopic variants of Rhodamine 6G (R6G) have previously been used as a method of multiplexed detection for Surface Enhanced Raman Spectroscopy (SERS), including protein detection and quantification. Challenges exist, however, with producing long-term stable SERS signals with exposure to silver or gold metal surfaces without the use of additional protective coatings of nanomaterials. Here, novel rhodamine "dimers" and "trimers" have been created that demonstrate a higher avidity for metal nanoparticles and induce aggregation to create plasmonic "hotspots" as indicated by enhanced Raman scattering in situ ...
January 31, 2019: ACS Omega
Roi Asor, Daniel Khaykelson, Orly Ben-Nun-Shaul, Ariella Oppenheim, Uri Raviv
Multivalent ions affect the structure and organization of virus nanoparticles. Wild-type simian virus 40 (wt SV40) is a nonenveloped virus belonging to the polyomavirus family, whose external diameter is 48.4 nm. Calcium ions and disulfide bonds are involved in the stabilization of its capsid and are playing a role in its assembly and disassembly pathways. Using solution small-angle X-ray scattering (SAXS), we found that the volume of wt SV40 swelled by about 17% when both of its calcium ions were chelated by ethylene glycol-bis(2-aminoethylether)- N , N , N ', N '-tetraacetic acid and its disulfide bonds were reduced by dithiothreitol...
January 31, 2019: ACS Omega
Benjamin Klemm, Francesco Picchioni, Frank van Mastrigt, Patrizio Raffa
Starlike branched polyacrylamides (SB-PAMs) were synthesized using reversible addition-fragmentation chain transfer copolymerization of acrylamide (AM) and N , N '-methylenebis(acrylamide) (BisAM) in the presence of 3-(((benzylthio) carbonothioyl)thio)propanoic acid as a chain transfer agent, followed by chain extension with AM. The amount of incorporated BisAM in the core and the amount of AM during chain extension have been systematically varied. Core structures were achieved by incorporation of total monomer ratios [BisAM]/[AM] ranging from 0...
December 31, 2018: ACS Omega
Runcy Wilson, Anumon V Divakaran, Kiran S, Anuraj Varyambath, Alaganandam Kumaran, Swaminathan Sivaram, Lakshminarayanan Ragupathy
Poly(glycerol sebacate) (PGS), produced from renewable monomers such as sebacic acid and glycerol, has been explored extensively for various biomedical applications. However, relatively less attention has been paid to explore PGS as sustainable materials in applications such as elastomers and rigid plastics, primarily because of serious deficiencies in physical properties of PGS. Here, we present two new approaches for enhancing the properties of PGS; (i) synthesizing block copolymers of PGS with poly(tetramethylene oxide)glycol (PTMO) and (ii) preparing a blend of PGS- b -PTMO with a poly(ester-ether) thermoplastic elastomer...
December 31, 2018: ACS Omega
Mingming Zhang, Allan M Prior, Marcus M Maddox, Wan-Jou Shen, Kirk E Hevener, David F Bruhn, Robin B Lee, Aman P Singh, Justin Reinicke, Charles J Simmons, Julian G Hurdle, Richard E Lee, Dianqing Sun
A series of novel chalcone and thiol-Michael addition analogues was synthesized and tested against Mycobacterium tuberculosis and other clinically significant bacterial pathogens. Previously reported chalcone-like antibacterials ( 1a - c and 2 ) were used as a training set to generate a pharmacophore model. The chalcone derivative hit compound 3 was subsequently identified through a pharmacophore-based virtual screen of the Specs library of >200 000 compounds. Among the newly synthesized chalcones and thiol-Michael addition analogues, chalcones 6r and 6s were active (minimum inhibitory concentrations (MICs) = 1...
December 31, 2018: ACS Omega
Zachary J Donhauser, Visham Appadoo, Elysa J Kliman, William B Jobs, Evan C Sheffield
In the presence of zinc, the protein tubulin assembles into two-dimensional sheets that are a useful model system for the study of both tubulin and microtubule structure. Tubulin sheets present an ideal protein structure for study with atomic force microscopy because they contain a two-dimensional crystalline protein lattice and retain many of the structural features of tubulin and microtubules. However, high-resolution imaging requires nonperturbative immobilization onto an appropriate imaging substrate. In this report, several substrates commonly used for scanning probe microscopy are evaluated for their ability to effectively immobilize tubulin sheets: mica, gold, highly ordered pyrolytic graphite, and carbon-coated electron microscopy grids...
December 31, 2018: ACS Omega
Ankur Kumar, Brooke Liang, Murali Aarthy, Sanjeev Kumar Singh, Neha Garg, Indira U Mysorekar, Rajanish Giri
Zika virus is a mosquito-transmitted flavivirus that causes devastating fetal outcomes in the context of maternal infection during pregnancy. An important target for drugs combatting Zika virus pathogenicity is NS2B-NS3 protease, which plays an essential role in hydrolysis and maturation of the flavivirus polyprotein. We identify hydroxychloroquine, a drug that already has approved uses in pregnancy, as a possible inhibitor of NS2B-NS3 protease by using a Food and Drug Administration-approved drug library, molecular docking, and molecular dynamics simulations...
December 31, 2018: ACS Omega
ChrisTina Okolo, Mohamad Akbar Ali, Matthew Newman, Steven A Chambers, Jedidiah Whitt, Zakeyah A Alsharif, Victor W Day, Mohammad A Alam
A cascade reaction of thioamides with 6β-bromoandrostenedione in hexafluoroisopropanol formed substituted thiazolo-androstenones. This is a simple and mild protocol to synthesize novel molecules by using readily available reagents and substrates. Feasibility of the reaction has been rationalized by density functional theory calculations. Moreover, these compounds are potent growth inhibitors of colon, central nervous system, melanoma, ovarian, and renal cancer cell lines with 50% growth inhibition values as low as 1...
December 31, 2018: ACS Omega
Álvaro González García, Alessandro Ianiro, Remco Tuinier
Using self-consistent field (SCF) calculations, we systematically quantify the pair interactions between spherical diblock copolymer micelles following a bottom-up approach. From the equilibrium properties of self-assembling micelles at different separation distances, a simple yet insightful pair interaction can be extracted. The SCF results match with an analytical model based upon closed expressions for the free energy change per diblock copolymer in the micelle. To gain insights into the colloidal stability of dilute micelle suspensions, the second virial coefficient normalized by the undistorted micelle volume ( B 2 * ) is evaluated...
December 31, 2018: ACS Omega
Nawal K Khadka, Chinta M Aryal, Jianjun Pan
Polyanionic lipopolysaccharides (LPS) play an important role in regulating the permeability of the outer membrane (OM) of Gram-negative bacteria. Impairment of the LPS-enriched OM is essential in initiating the bactericidal activity of polymyxins. We are interested in how colistin (polymyxin E) affects the membrane permeability of LPS/phospholipid bilayers. Our vesicle leakage experiment showed that colistin binding enhanced bilayer permeability; the maximum increase in the bilayer permeability was positively correlated with the LPS fraction...
December 31, 2018: ACS Omega
Graeme F Murray, Tia H Turner, Kevin A Leslie, Mohammad A Alzubi, Daniel Guest, Sahib S Sohal, Michael A Teitell, J Chuck Harrell, Jason Reed
Prompt and repeated assessments of tumor sensitivity to available therapeutics could reduce patient morbidity and mortality by quickly identifying therapeutic resistance and optimizing treatment regimens. Analysis of changes in cancer cell biomass has shown promise in assessing drug sensitivity and fulfilling these requirements. However, a major limitation of previous studies in solid tumors, which comprise 90% of cancers, is the use of cancer cell lines rather than freshly isolated tumor material. As a result, existing biomass protocols are not obviously extensible to real patient tumors owing to potential artifacts that would be generated by the removal of cells from their microenvironment and the deleterious effects of excision and purification...
December 31, 2018: ACS Omega
Zhibing Zhan, Zihao Li, Zhi Yu, Subhash Singh, Chunlei Guo
Aluminum (Al) is one of the most widely used metals for industry and household applications, but its longevity is limited by its tendency for corrosion. In this work, we report a facile method to fabricate superhydrophobic Al surfaces that have excellent anti-corrosion effect. The surface is obtained by etching Al in CuCl2 solution to form the micro-nano-pit surface texture followed by lowering its surface energy in an aqueous ethanol solution of stearic acid. The superhydrophobic Al surfaces show water contact angles as high as 165°...
December 31, 2018: ACS Omega
Tomas Hudlicky
This article provides a survey of four "unconventional" methods employed in the synthesis of natural products in the Hudlicky group. The utility of flash vacuum pyrolysis is highlighted by examples of many natural products attained via vinylcyclopropane-cyclopentene rearrangement and its heterocyclic variants. Preparative organic electrochemistry was used in oxidations and reductions with levels of selectivity unattainable by conventional methods. Yeast reduction of ketoesters was featured in the total synthesis of pyrrolizidine alkaloids...
December 31, 2018: ACS Omega
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