jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Marilee Orr
Source: Calhoun: The Naval Postgraduate School Institutional Archive (Naval Postgraduate School) (article, 2019-09-01)
Field: Materials Science — Materials Chemistry

Hitting the Accelerator: Will Tesla Crash the Los Angeles Grid? How many Teslas will it take to crash the Los Angeles, California, grid? This thesis conducts a thought experiment to explore whether rapid adoption of electric vehicles (EVs) in Los Angeles will reduce the reliability of electric power in the Los Angeles Department of Water and Power (LADWP) service territory. Federal and state regulations are encouraging the shift to electric transportation in support of policy priorities that include reducing greenhouse gas emissions and reducing dependence on foreign energy sources. However, high market penetration by EVs will change the patterns of electricity use, especially in urban areas. Under some scenarios, EVs could pose a risk to the reliability and resilience of the electric grid serving these areas. To explore this issue, I developed a model that projects the impact of EVs on the peak power load in Los Angeles in 2030 under different scenarios of EV market penetration and constraints on demand for vehicle charging (e.g., time-of-day pricing). I found that even with moderate EV penetration, if vehicle charging is unconstrained, the load placed on the LADWP grid will exceed the established reserve margin in 2030. Only by adopting some form of incentives for EV drivers to shift their power demands from the normal end-of-day charging routine will the LADWP be able to maintain the reliability and resilience of the power grid. Crash ; Aeronautics ; Engineering ; Computer science ; Forensic engineering ; Operating system Graphite, nuclear technology, radiation studies ; Twentieth Century Scientific Developments
Authors: Ayşegül Şenocak
Source: Journal of the Turkish Chemical Society Section A Chemistry (article, 2019-07-10)
Field: Chemistry — Organic Chemistry

Synthesis, Characterization, and Molecular Docking Studies of Fluoro and Chlorophenylhydrazine Schiff Bases Six Schiff bases synthesized by condensation reaction of p-fluoro and chlorophenylhydrazines with some carbonyl compounds were reported in this work. Structures of the prepared compounds were elucidated by FT-IR, 1H- and 13C-NMR spectroscopy. FT-IR spectra exhibited characteristic transitions for all compounds. Also, their structures were proved by NMR spectroscopy, especially with the imine peak which is an indicator of the formation of Schiff bases. In addition, molecular docking studies of the Schiff bases were carried out on Alzheimer’s disease. The calculated docking scores and inhibition constants pointed out the usage probability of 2-chloro-5-nitrobenzaldehyde Schiff bases as a new drug candidate for Alzheimer’s disease after structural regulations. Chemistry ; Imine ; Schiff base ; Docking (animal) ; Condensation reaction ; Spectroscopy ; Infrared spectroscopy ; Carbon-13 NMR ; Nuclear magnetic resonance spectroscopy ; Stereochemistry ; Combinatorial chemistry ; Computational chemistry ; Organic chemistry ; Catalysis Synthesis and biological activity ; Synthesis and Characterization of Heterocyclic Compounds ; Multicomponent Synthesis of Heterocycles
Authors: Kimberly Holt
Source: TUScholarShare (Temple University) (article, 2019-01-01)
Field: Materials Science — Biomaterials

Evaluation of different in vitro surrogates to represent nonspecific binding for tissue: plasma water partition coefficient predictions With the growing use of physiologically-based pharmacokinetic (PBPK) modeling to predict the pharmacokinetics of a drug, accurate prediction of the tissue: plasma water partition coefficients (Kp,m) has become increasingly important. In these predictions, drug-lipid interactions have been traditionally described using the octanol: water partition coefficient (logP) and the vegetable: oil: water partition coefficient (logPvo). However, the logP does not fully represent all of the drug interactions with phospholipids, while the logPvo is calculated from the logP and not determined experimentally. Partitioning into microsomes has been used as a potential surrogate for phospholipid partitioning in our previous steady-state volume of distribution prediction method. Microsomal partitioning is able to act as a total phospholipid partitioning term, representing both acidic and neutral phospholipid interactions. Partitioning into adipocytes potentially can provide an alternative surrogate for d Partition coefficient ; Partition (number theory) ; Chemistry ; In vitro ; Biophysics ; Biochemistry ; Mathematics ; Chromatography ; Biology ; Combinatorics Nanoparticle-Based Drug Delivery ; Drug Solubulity and Delivery Systems ; Hemoglobinopathies and Related Disorders
Authors: Alain Aka Kacou
Source: theses.fr (ABES) (preprint, 2019-12-12)
Field: Chemistry — Organic Chemistry

Synthesis and biological evaluation of anti-biofilm activity of hemibastadin analogs with 1,2,3-triazole ring Les biofilms microbiens peuvent avoir des conséquences néfastes dans des domaines aussi divers que les activités marines ou le domaine biomédical. Ce travail a été entrepris afin d'approfondir les résultats obtenus avec des analogues d'hémibastadines à noyau 1,2,3-triazole. Il a porté sur des composés de cette famille résultant de variations de structures approfondies. Les essais menés ont permis de confirmer que ces composés sont bien actifs comme inhibiteurs de formation de biofilms sans activité antibactérienne, même lorsqu'il s'agit de biofilms multi-souches. Cependant, les tests ont montré leur toxicité vis-à-vis du phyto et du zooplancton. Les études de relation structures­ activité ont permis de déterminer les éléments favorables l'activité anti-biofilm : nécessité de la présence d'au moins un hydroxyle phénolique sur l'un des noyaux aromatiques, intérêt des atomes de brome, perte d'activité lorsqu'il y a présence de chaînes alkylamines. En plus des bactéries marines, des essais ont également été menés sur des biofilms formés par une souche clinique de Candida albicans. Ils ont montré que ces composés sont également actifs comme inhibiteurs de formation de biofilms de cette levure, toujours sans activité antifongique. Biofilm ; Ring (chemistry) ; Triazole ; Combinatorial chemistry ; 1,2,4-Triazole ; Chemistry ; Computer science ; Biology ; Organic chemistry ; Bacteria Click Chemistry and Applications ; Synthesis and Catalytic Reactions ; Synthesis of β-Lactam Compounds
Authors: Lucia Pintilie | Amalia Ștefaniu | Catalina Cioates Negut | Constantin I. Tănase | Miron Teodor Căproiu
Source: Revista de Chimie (article, 2019-01-15)
Field: Chemistry — Organic Chemistry

Design and Synthesis of the Candesartan Key Intermediate This paper presents experimental data regarding the synthesis and structural characterization by: 1H-NMR, 13C-NMR, IR spectral analysis, melting point and thin layer chromatography of the candesartan key intermediate: methyl 2-[(tert-butoxycarbonyl)amino]-3-nitrobenzoate. In addition, a computational study of predicted molecular parameters, vibrational wavenumbers, frontier molecular orbitals energy diagram, molecular electrostatic potential map and other electronic distributions maps using restricted hybrid HF-DFT SCF calculation has been performed for obtaining the most stable conformer. For the most Stable conformer has been made a series of DFT calculations using the B3LYP levels using the 6-31G * basis set. Conformational isomerism ; Computational chemistry ; Basis set ; Molecular orbital ; Chemistry ; Molecule ; Materials science ; Density functional theory ; Organic chemistry Inorganic and Organometallic Chemistry ; Analytical Methods in Pharmaceuticals ; Nonlinear Optical Materials Research
Authors: Anderson O. Cox
Source: BOA (University of Milano-Bicocca) (article, 2019-02-05)
Field: Materials Science — Biomaterials

Nanoparticles for Therapy and Diagnosis of Neurodegenerative Diseases Nanoparticles (NPs) are studied as a promising tool to efficiently deliver drugs across biological barriers, which can hinder effective pharmacological treatment for a variety of diseases. One of the key issues to evaluate is the corona, a layer of proteins attached to the surface, formed upon contact of NPs with biological fluids. It is well known that the corona affects bioavailability, toxicity and clearance of NPs. Though the corona is relatively well defined under various conditions, its evolution when it crosses biological barriers was unknown. In my research I utilized gold NPs and a transwell cellular model of the BBB (human brain endothelial cells - hCMEC/D3) to investigate this issue. The protein composition of the corona across the “brain” and “blood” compartments was qualitatively and semi-quantitatively analyzed using SDS-PAGE and MS. The protein corona changed dramatically following passage through the BBB, since many proteins were removed, and 15 out of 381 were enriched in the “brain” side compared to the “blood” side, including alpha-2-macroglobulin and fetuin A. This clearly indicates the dynamic nature of the corona, and the ability or inability of specific proteins bound to NPs to traverse the BBB. The research also established that NP corona in the basolateral side is actually an evolution of the one formed on the apical side ruling out that it is formed in situ by interaction with proteins arriving independently from the apical side. Once beyond the barrier, the corona was stable upon incubation with other proteins&#13;\n\tProteins that were enriched upon passage were used to functionalize NPs, demonstrating their ability to boost passage through the BBB and suggesting that physiological proteins could help to more effectively deliver drugs to the central nervous system. Altogether, these results are particularly relevant when developing NPs that are required to traverse any biological barrier and may lead to the more successful design of therapeutic and/or diagnostic nanodevices. Medicine ; Computer science Nanoparticle-Based Drug Delivery ; Graphene and Nanomaterials Applications
Authors: Anupam Mondal
Source: BRAC University Institutional Repository (BRAC University) (review, 2019-01-01)
Field: Chemistry — Organic Chemistry

A short review on novel anti-malarial Heterocyclic aromatic therapeutic agents: synthesis, efficacy and effectiveness of potential drug candidates for malaria This project report is submitted in partial fulfilment of the requirements for the degree of Bachelor of Pharmacy, 2019. Malaria ; Anti malarial ; Drug ; Artemisinin ; Pharmacology ; Combinatorial chemistry ; Chemistry ; Medicine ; Plasmodium falciparum ; Immunology Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles ; Computational Drug Discovery Methods
Authors: Da-Jun Zheng
Source: UvA-DARE (University of Amsterdam) (article, 2019-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Single molecule fluorescence for organocatalysis Single-molecule fluorescence detection has a unique potential to observe rare events and has been proven useful for the investigation of catalytic reactions, e.g. with enzymes and zeolites. Applications in molecular chemistry, however, are still uncommon. In this thesis, the focus is on the study of organic reactions catalyzed by cinchona alkaloids. In order to monitor the reactions using fluorescence, catalysts and reagents carrying bright and photostable fluorophores were designed. For single molecule studies, reagents or catalysts are immobilized at surfaces of glass cover slips, allowing to observe single molecule events. We mainly use total internal reflection fluorescence microscopy to study the mechanism of the Michael addition reaction catalyzed by cinchona alkaloid derivatives in heterogeneous conditions. We acquired the kinetics of hydrogen bonding between the bifunctional catalyst and a thiol and a maleimide and conclude that a model for the pre-reaction complex proposed by Wynberg is appropriate. Also, the rate constant for the formation of the product is determined from the intermediate state as ~10 s-1 under our experimental conditions. With single molecule fluorescence techniques, we also study the mechanism of the Biginelli multicomponent reaction catalyzed by acid and by chiral organocatalysts such as the cinchona alkaloids. In an attempt to determine the order in which the 3 reagents react, we designed two fluorescent probes, and applied them to track the reaction progress in homogeneous and heterogeneous conditions. Additionally, as a part of an international project we investigated methods for the determination of photoluminescence quantum yields. Bifunctional ; Chemistry ; Cinchona ; Catalysis ; Reagent ; Organocatalysis ; Fluorescence ; Molecule ; Combinatorial chemistry ; Photochemistry ; Cinchona Alkaloids ; Reaction mechanism ; Organic chemistry ; Maleimide ; Enantioselective synthesis Various Chemistry Research Topics ; Molecular Junctions and Nanostructures
Authors: Elen Ogel | Maria Casapu | Dmitry E. Doronkin | Radian Popescu | Heike Störmer | C. Mechler | Galina Marzun | Stephan Barcikowski | Michael Türk | Jan‐Dierk Grunwaldt
Source: Repository KITopen (Karlsruhe Institute of Technology) (article, 2019-01-01)
Field: Materials Science — Materials Chemistry

Impact of Preparation Method and Hydrothermal Aging on Particle Size Distribution of $Pt/γ-Al_{2}O_{3}$ and Its Performance in CO and NO Oxidation The influence of the preparation method and the corresponding particle size distribution on hydrothermal deactivation behavior at 600-800°C and its performance during CO/NO oxida-tion was systematically investigated for a series of Pt/Al2O3 catalysts. Representative conven-tional (incipient wetness impregnation) and advanced preparation methods (flame spray pyrol-ysis, supercritical fluid reactive deposition and laser ablation in liquid) were selected, which generated samples containing narrow and homogeneous but also heterogeneous particle size distributions. Basic characterization was conducted by inductively coupled plasma-optical emission spectrometry, N2 physisorption and X-ray diffraction. The particle size distribution and the corresponding oxidation state was analyzed using transmission electron microscopy and X-ray absorption spectroscopy. The systematic study shows that oxidized Pt nanoparticles smaller than 2 nm sinter very fast, already at 600°C, but potential chlorine traces from the cat-alyst precursor seem to stabilize Pt nanoparticles against further sintering and consequently maintain the catalytic performance. Samples prepared by flame spray pyrolysis and laser abla-tion showed a superior hydrothermal resistance of the alumina support, although, due to small inter-particle distance in case of laser synthesized particles, the particle size distribution in-creases considerably at high temperatures. Significant deceleration of the noble metal sintering process was obtained for the catalysts containing homogeneously distributed but slightly larg-er Pt nanoparticles (supercritical fluid reactive deposition) or for particles deposited on a ther-mally stable alumina support (flame spray pyrolysis). The correlations obtained between Pt particle size distribution, oxidation state and catalytic performance indicate different trends for CO and NO oxidation reactions, in line with structure sensitivity. Supercritical fluid ; Chemistry ; Particle size ; Particle-size distribution ; Chemical engineering ; Particle (ecology) ; Nanoparticle ; Catalysis ; Analytical Chemistry (journal) ; Organic chemistry ; Physical chemistry Catalytic Processes in Materials Science ; Laser-Ablation Synthesis of Nanoparticles ; Catalysis and Oxidation Reactions
Authors: Hoda Ibrahim | Deena S. Lasheen | Rabah Serya | Dalal Abu-ELElla
Source: Archives of Pharmaceutical Sciences Ain Shams University (article, 2019-06-01)
Field: Chemistry — Organic Chemistry

Selective Small Molecule Myeloid Cell Leukemia-1 (MCL-1) Inhibitors: Novel Agents in Cancer Therapy Apoptosis is a normal physiological process which is very crucial to maintain tissue homeostasis. Dysregulated apoptosis can lead to various diseases as cancer. Thus, evasion of apoptosis stands out as a key hallmark of cancer cells. Bcl-2 family of proteins is the key modulator of the mitochondrial apoptotic pathway. Therefore, the balance between the anti-apoptotic (BCL-2, BCL-XL and MCL-1) and pro-apoptotic (BAK, BAX, BAD, PUMA and NOXA) members of this family will govern cell fate. Overexpression of anti-apoptotic BCL-2 members including MCL-1 is implicated in the progression of many human cancers as well as the emerging resistance to various anti-cancer agents including targeted therapies. Indeed, inhibition of the anti-apoptotic BCL-2 members by small molecule BH3 mimetics may provide an excellent approach in cancer therapy. Unfortunately, it was reported that MCL-1 overexpression is linked to Venetoclax, first FDA approved BCL-2 selective inhibitor, resistance in AML. Thus, inhibition of MCL-1 with a selective small molecule inhibitor may provide an attractive strategy in cancer targeted therapy. Recently, several small molecule MCL-1 selective inhibitors have been developed and few are testing in clinical trials. Herein, we will discuss the recent advances in the development of selective small molecule MCL-1 inhibitors. Myeloid leukemia ; Cancer ; Leukemia ; Cancer therapy ; Cancer research ; Small molecule ; Medicine ; Chemistry ; Immunology ; Internal medicine ; Biochemistry Multicomponent Synthesis of Heterocycles ; Cell death mechanisms and regulation ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Anik Roy
Source: BRAC University Institutional Repository (BRAC University) (review, 2019-01-01)
Field: Chemistry — Organic Chemistry

Anti-tubercular activity of novel indole and indane moiety containing derivatives: a review This thesis is submitted in partial fulfilment of the requirements for the degree of Bachelor of Pharmacy, 2019. Indane ; Moiety ; Indole test ; Stereochemistry ; Combinatorial chemistry ; Medicine ; Chemistry ; Pharmacology Synthesis and biological activity ; Synthesis and Biological Evaluation ; Tuberculosis Research and Epidemiology
Authors: Debora Naliati Vasconcelos
Source: LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Científicas) (article, 2019-02-21)
Field: Chemistry — Spectroscopy

Estudo e aplicação de sondas moleculares baseadas em dicroísmo circular induzido para determinação de sítios de ligação em albumina e caracterização de agregados amilóides Submitted by Debora Naliati de Vasconcelos (deboranaliati@fc.unesp.br) on 2019-03-18T19:25:37Z&#13;\nNo. of bitstreams: 1&#13;\nD.N, VASCONCELOS - TESE.pdf: 5605153 bytes, checksum: 0c45234dad57556fe2ac79d57a9212d0 (MD5) Physics Analytical Chemistry and Chromatography ; Electrochemical sensors and biosensors ; Protein Interaction Studies and Fluorescence Analysis
Authors: Jun Zhao | Graham C. R. Ellis‐Davies
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2019-12-18)
Field: Materials Science — Materials Chemistry

Intracellular photoswitchable neuropharmacology driven by luminescence from upconverting nanoparticles Abstract Photoswitchable drugs are small-molecule optical probes that enable chromatically selective control of drug efficacy. Such light-driven neuropharmacology normally uses UV-visible light. Here we report that luminescence from a NaYF 4 :TmYb nanoparticle can be used for “remote control” of the configuration of an azobenzene-based quaternary ammonium photochrome called “AAQ”. Normally the thermodynamically favored trans configuration of AAQ blocks voltage-gated potassium channels. Such activity is reduced by UV irradiation, due to the photochemical trans to cis isomerization generated by UV light. Since cis -AAQ absorbs more blue-green light, this wavelength range can be used to reverse the effects of UV light. We found that in place of such direct photostimulation, the blue luminescence from NaYF 4 :TmYb upconverting nanoparticles could drive AAQ activation inside living cells so as to enable bi-directional control of voltage-gated ion channels using UV and near-infrared light. Luminescence ; Photostimulation ; Visible spectrum ; Nanoparticle ; Photochemistry ; Chemistry ; Nanotechnology ; Materials science ; Optoelectronics ; Biophysics ; Biochemistry Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Luminescence and Fluorescent Materials
Authors: Michael Hackett
Source: Carolina Digital Repository (University of North Carolina at Chapel Hill) (article, 2019-08-10)
Field: Materials Science — Biomaterials

Paclitaxel-2'-o-pentadecylhemiglutarate: a prodrug strategy for albumin based drug delivery Delivery of antineoplastic agents to solid tumors remains a great challenge in formulation development. Preclinical successes often do not translate into clinical therapies due to the intrinsic imperfections of current models. The presented formulation begins with clinical observations indicating the ubiquitous protein, serum albumin, naturally accumulates selectively in spontaneously developed tumors. Albumin then provides a natural shuttle for therapeutic agents to solid tumors. To test this, a fatty diacid, 3-pentadecylglutaric acid (PDG), was synthesized. This fatty acid has the capacity to bind albumin tightly while concomitantly binding a therapeutic moiety, in this case paclitaxel. The paclitaxel-2'-O-pentadecylhemiglutarate conjugate binds albumin tightly but the extreme hydrophobicity led to poor loading efficiency and the formation of 120 nm albumin aggregates; a similar phenomenon observed in the clinically approved ABRAXANE. This aggregation was found to be the result of a specific interaction between paclitaxel and albumin. Dissociation of the conjugate from albumin is exceedingly slow with less than 3% released over 48 h under sink conditions. When administered to tumor bearing mice, the formulation behaved similarly to covalently attached albumin conjugates. Rapid and uniform organ distribution was observed followed by a slow re-emergence of complex into the vasculature giving rise to a half-life of 23 h. This is comparable to the half-life of the protein itself in mice. Tumor accumulation was moderate (~1%) and biochemical stability analysis of the conjugate suggests little conversion (<6% over 72 h) to free drug would occur. Despite decreased cytotoxicity, lower doses of the conjugate demonstrated comparable efficacy to TAXOL without the need for surfactants. Modification of paclitaxel was accomplished in a single step using PDG anhydride presenting a cost-effective method for improving the pharmacokinetics of a drug. Conceptually, this study lays the foundation for using the PDG technology for modifying other therapeutic agents. The success of the formulation is highly dependent on the selected therapeutic modality which can be broadly limited to any therapeutic agent bearing a nucleophilic moiety. It is expected a more hydrophilic drug that does not exhibit albumin binding may lead to increased efficacy in addition to improved pharmacokinetics. Prodrug ; Paclitaxel ; Drug ; Drug delivery ; Albumin ; Pharmacology ; Medicine ; Chemistry ; Chemotherapy ; Internal medicine Nanoparticle-Based Drug Delivery ; Protein Interaction Studies and Fluorescence Analysis ; Cancer Treatment and Pharmacology