Mapping Chemical Structures to Markush Structures Using SMIRKS

2011 ◽  
Vol 30 (8) ◽  
pp. 665-671 ◽  
Author(s):  
Wei Deng ◽  
Gisbert Schneider ◽  
W. Venus So
Keyword(s):  
Chemical Structures ◽  
Markush Structures

Chemical structure of diamond-like carbon thin films

1990 ◽  
Vol 48 (4) ◽  
pp. 710-711
Author(s):  
N.-H. Cho ◽  
K.M. Krishnan ◽  
D.B. Bogy
Keyword(s):  
Electrical Resistivity ◽  
Chemical Structure ◽  
Diamond Like Carbon ◽  
Chemical Structures ◽  
Sputtering Power ◽  
Data Aquisition ◽  
Equilibrium Phases ◽  
Electron Energy Loss ◽  
Power Densities ◽  
Preparation Techniques

Diamond-like carbon (DLC) films have attracted much attention due to their useful properties and applications. These properties are quite variable depending on film preparation techniques and conditions, DLC is a metastable state formed from highly non-equilibrium phases during the condensation of ionized particles. The nature of the films is therefore strongly dependent on their particular chemical structures. In this study, electron energy loss spectroscopy (EELS) was used to investigate how the chemical bonding configurations of DLC films vary as a function of sputtering power densities. The electrical resistivity of the films was determined, and related to their chemical structure.DLC films with a thickness of about 300Å were prepared at 0.1, 1.1, 2.1, and 10.0 watts/cm2, respectively, on NaCl substrates by d.c. magnetron sputtering. EEL spectra were obtained from diamond, graphite, and the films using a JEOL 200 CX electron microscope operating at 200 kV. A Gatan parallel EEL spectrometer and a Kevex data aquisition system were used to analyze the energy distribution of transmitted electrons. The electrical resistivity of the films was measured by the four point probe method.

Chemical Structures and their Properties of Wood Components

2013 ◽  
Vol 67 (10) ◽  
pp. 1131-1136
Author(s):  
Toshiyuki Takano
Keyword(s):  
Chemical Structures

Unzipping Natural Products: Improved Natural Product Structure Predictions by Ensemble Modeling and Fingerprint Matching

2018 ◽  
Author(s):  
William A. Shirley ◽  
Brian P. Kelley ◽  
Yohann Potier ◽  
John H. Koschwanez ◽  
Robert Bruccoleri ◽  
...  
Keyword(s):  
Natural Products ◽  
Open Source ◽  
Natural Product ◽  
Gene Cluster ◽  
Public Domain ◽  
Product Structure ◽  
Fingerprint Matching ◽  
Ensemble Modeling ◽  
Chemical Structures ◽  
Source Gene

This pre-print explores ensemble modeling of natural product targets to match chemical structures to precursors found in large open-source gene cluster repository antiSMASH. Commentary on method, effectiveness, and limitations are enclosed. All structures are public domain molecules and have been reviewed for release.

Change of quality indexes of premixes in the storage process

2020 ◽  
pp. 105-112
Author(s):  
Oksana Bitlian ◽  
Oksana Kravchenko ◽  
Tetiana Kodak ◽  
Andrii Onyshchenko ◽  
Tetiana Konks
Keyword(s):  
Raw Materials ◽  
Storage Process ◽  
Important Place ◽  
Inappropriate Use ◽  
Chemical Structures ◽  
Copper Zinc ◽  
Qualitative Responses ◽  
Chelating Compounds ◽  
Quality Indexes

The analysis of literature sources shows that the type and material from which the packaging is made has an important place in the system of factors which influence on the storage of feed products and also prevents reducing the quality of raw materials and finished products. Therefore, the purpose of our research is the technological justification of changing the quality indexes of premix samples with salts of trace elements of different chemical nature in the process of storage. For the solution of the tasks, common zootechnical and statistical methods of the research were used. The use of premixes in feeding pigs is based on the fact that they should be used taking into account the biogeochemical properties of the region for which they are calculated. Foods depending on regional properties have a special biochemical composition and excess or lack of individual substances should be offset by the composition of premix. Ignoring this provision necessarily leads to the inappropriate use of BAR, the misbalance of the diet in relation to the physiological needs and inefficiency of the industry. In turn, it requires the purchase and conservation of products for the period of use. Various chemical structures and structures of BAR during the storage process react differently and change qualitative indexes, which leads to a decrease in the productive activity of active substances. It was determined that the humidity of premixes varied within the limits of 12.0-13.0 %, which exceeded the normative, but was not critical, the highest acidity had premix with sulfuric acid salts (6.9 units), the least - premix with lysates (5.7 unit). According to the results of the study, positive qualitative responses were found for the presence of vitamins A, D and B2, macro- and micronutrients: potassium, magnesium, copper, zinc, cobalt, iodine. The above facts of changes in the properties of premixes in the process of storage must be taken into account when providing technological bases for feeding pigs in order to obtain high gains and the quality of manufactured products. Key words: premix, micro-and macro elements, combined fodders, fodder mixes, chelating compounds, feeding, using, pigs' livestock.

Synthesis, Characterization and Thermal Degradation of Some New 3,5-dimethyl Pyrazole Derivatives

2017 ◽  
Vol 68 (2) ◽  
pp. 317-322
Author(s):  
Anca Mihaela Mocanu ◽  
Constantin Luca ◽  
Alina Costina Luca
Keyword(s):  
Thermal Degradation ◽  
Degradation Mechanism ◽  
New Products ◽  
Analysis Data ◽  
Biological Properties ◽  
Elemental Analysis Data ◽  
Ftir Analysis ◽  
Spectral Measurements ◽  
Chemical Structures ◽  
And Storage

The purpose of this research is to synthetize, characterize and thermal degradation of new heterolytic derivates with potential biological properties. The derivates synthesis was done by obtaining new molecules with pyralozone structure which combine two pharmacophore entities: the amidosulfonyl-R1,R2 phenoxyacetil with the 3,5-dimethyl pyrazole which can have potential biological properties. The synthesis stages of the new products are presented as well as the elemental analysis data and IR, 1H-NMR spectral measurements made for elucidating the chemical structures and thermostability study which makes evident the temperature range proper for their use and storage. The obtained results were indicative of a good correlation of the structure with the thermal stability as estimated by means of the initial degradation temperatures as well as with the degradation mechanism by means of the TG-FTIR analysis.

Fungal Phytotoxins in Sustainable Weed Management

2018 ◽  
Vol 25 (2) ◽  
pp. 268-286 ◽  
Author(s):  
Maurizio Vurro ◽  
Angela Boari ◽  
Francesca Casella ◽  
Maria Chiara Zonno
Keyword(s):  
Weed Management ◽  
Pathogenic Fungi ◽  
Mechanisms Of Action ◽  
Limiting Factors ◽  
Integrated Weed Management ◽  
Plant Pathogenic Fungi ◽  
Design Strategies ◽  
Disease Etiology ◽  
Chemical Structures ◽  
Toxic Metabolites

Fungal phytotoxins are natural secondary metabolites produced by plant pathogenic fungi during host–pathogen interactions. They have received considerable particular attention for elucidating disease etiology, and consequently to design strategies for disease control. Due to wide differences in their chemical structures, these toxic metabolites have different ecological and environmental roles and mechanisms of action. This review aims at summarizing the studies on the possible use of these metabolites as tools in biological and integrated weed management, e.g. as: novel and environmentally friendly herbicides; lead for novel compounds; sources of novel mechanisms of action. Moreover, the limiting factors for utilizing those metabolites in practice will also be briefly discussed.

Flavonoids as P-gp Inhibitors: A Systematic Review of SARs

2019 ◽  
Vol 26 (25) ◽  
pp. 4799-4831 ◽  
Author(s):  
Jiahua Cui ◽  
Xiaoyang Liu ◽  
Larry M.C. Chow
Keyword(s):  
Molecular Mechanisms ◽  
Metastatic Cancer ◽  
Drug Candidates ◽  
Chemical Structures ◽  
Transporter Family ◽  
Promising Area ◽  
New Generation ◽  
Nontoxic Inhibitors

P-glycoprotein, also known as ABCB1 in the ABC transporter family, confers the simultaneous resistance of metastatic cancer cells towards various anticancer drugs with different targets and diverse chemical structures. The exploration of safe and specific inhibitors of this pump has always been the pursuit of scientists for the past four decades. Naturally occurring flavonoids as benzopyrone derivatives were recognized as a class of nontoxic inhibitors of P-gp. The recent advent of synthetic flavonoid dimer FD18, as a potent P-gp modulator in reversing multidrug resistance both in vitro and in vivo, specifically targeted the pseudodimeric structure of the drug transporter and represented a new generation of inhibitors with high transporter binding affinity and low toxicity. This review concerned the recent updates on the structure-activity relationships of flavonoids as P-gp inhibitors, the molecular mechanisms of their action and their ability to overcome P-gp-mediated MDR in preclinical studies. It had crucial implications on the discovery of new drug candidates that modulated the efflux of ABC transporters and also provided some clues for the future development in this promising area.

Novel Phytochemical Constituents and their Potential to Manage Diabetes

2020 ◽  
Vol 26 ◽  
Author(s):  
Shaik Ibrahim Khalivulla ◽  
Arifullah Mohammed ◽  
Kokkanti Mallikarjuna
Keyword(s):  
Natural Products ◽  
Large Population ◽  
World Health ◽  
In Vivo Studies ◽  
Antidiabetic Activity ◽  
Therapeutic Drug ◽  
Pharmacological Activities ◽  
Chemical Structures

Background: Diabetes is a chronic disease affecting a large population worldwide and stands as one of the major global health challenges to be tackled. According to World Health Organization, about 400 million are having diabetes worldwide and it is the seventh leading cause of deaths in 2016. Plant based natural products had been in use from ancient time as ethnomedicine for the treatment of several diseases including diabetes. As a result of that, there are several reports on plant based natural products displaying antidiabetic activity. In the current review, such antidiabetic potential compounds reported from all plant sources along with their chemical structures are collected, presented and discussed. This kind of reports are essential to pool the available information to one source followed by statistical analysis and screening to check the efficacy of all known compounds in a comparative sense. This kind of analysis can give rise to few numbers of potential compounds from hundreds, whom can further be screened through in vitro and in vivo studies, and human trails leading to the drug development. Methods: Phytochemicals along with their potential antidiabetic property were classified according to their basic chemical skeleton. The chemical structures of all the compounds with antidiabetic activities were elucidated in the present review. In addition to this, the distribution and their other remarkable pharmacological activities of each species is also included. Results: The scrutiny of literature led to identification of 44 plants with antidiabetic compounds (70) and other pharmacological activities. For the sake of information, the distribution of each species in the world is given. Many plant derivatives may exert antidiabetic properties by improving or mimicking the insulin production or action. Different classes of compounds including sulfur compounds (1-4), alkaloids (5-11), phenolic compounds (12-17), tannins (18-23), phenylpropanoids (24-27), xanthanoids (28-31), amino acid (32), stilbenoid (33), benzofuran (34), coumarin (35), flavonoids (36-49) and terpenoids (50-70) were found to be active potential compounds for antidiabetic activity. Of the 70 listed compounds, majorly 17 compounds are from triterpenoids, 13 flavonoids and 7 are from alkaloids. Among all the 44 plant species, maximum number (7) of compounds are reported from Lagerstroemia speciosa followed by Momordica charantia (6) and S. oblonga with 5 compounds. Conclusion: This is the first paper to summarize the established chemical structures of phytochemicals that have been successfully screened for antidiabetic potential and their mechanisms of inhibition. The reported compounds could be considered as potential lead molecules for the treatment of type-2 diabetes. Further, molecular and clinical trials are required to select and establish the therapeutic drug candidates.

Sign in / Sign up

Export Citation Format

Share Document