Search results for "Cheminformatics"
showing 10 items of 29 documents
Synthesis and antibacterial activities of cadiolides A, B and C and analogues
2015
International audience; The one-pot multicomponent synthesis of natural butenolides named cadiolides A, B, C and analogues has been realized. The antibacterial structure activity relationship shows that the presence of phenolic hydroxyl groups and the number and position of bromine atoms on the different aromatic rings are important features for antibacterial activity, besides it was demonstrated the tolerance of both benzene and furan ring at position 3 of the butenolide nucleus. Furthermore, none of the most relevant antibacterial compounds showed any cytotoxicity in freshly isolated human neutrophils.
A FRET-based probe for fluorescence sensing of sulfide/sulfite analytes, using a novel long-wavelength water-soluble 7-hydroxycoumarin as report…
2015
International audience; A FRET-based fluorescent probe for the detection of sulfide and/or sulfite in aqueous buffer, was constructed by connecting the quencher moiety nitrobenzofurazan (7-nitro-1,2,3-benzoxadiazole, NBD) to a water-soluble 3-(2-benzimidazolyl)-7-hydroxycoumarin carboxylic acid through a piperazine linker. This probe exhibits good selectivity and high sensitivity for sulfite and sulfide over cysteine and other potential analytes. Furthermore, this is one of the few examples of fluorogenic coumarins whose solubility in water is maintained upon its conversion into reaction-based fluorescent probes.
A novel bio-orthogonal cross-linker for improved protein/protein interaction analysis
2015
International audience; The variety of protein cross-linkers developed in recent years illustrates the current requirement for efficient reagents optimized for mass spectrometry (MS) analysis. To date, the most widely used strategy relies on commercial cross-linkers that bear an isotopically labeled tag and N-hydroxysuccinimid-ester (NHS-ester) moieties. Moreover, an enrichment step using liquid chromatography is usually performed after enzymatic digestion of the cross-linked proteins. Unfortunately, this approach suffers from several limitations. First, it requires large amounts of proteins. Second, NHS-ester cross-linkers are poorly efficient because of their fast hydrolysis in water. Fin…
CheS-Mapper - Chemical Space Mapping and Visualization in 3D
2012
Abstract Analyzing chemical datasets is a challenging task for scientific researchers in the field of chemoinformatics. It is important, yet difficult to understand the relationship between the structure of chemical compounds, their physico-chemical properties, and biological or toxic effects. To that respect, visualization tools can help to better comprehend the underlying correlations. Our recently developed 3D molecular viewer CheS-Mapper (Chemical Space Mapper) divides large datasets into clusters of similar compounds and consequently arranges them in 3D space, such that their spatial proximity reflects their similarity. The user can indirectly determine similarity, by selecting which f…
Predictive modeling of aryl hydrocarbon receptor (AhR) agonism
2020
Abstract The aryl hydrocarbon receptor (AhR) plays a key role in the regulation of gene expression in metabolic machinery and detoxification systems. In the recent years, this receptor has attracted interest as a therapeutic target for immunological, oncogenic and inflammatory conditions. In the present report, in silico and in vitro approaches were combined to study the activation of the AhR. To this end, a large database of chemical compounds with known AhR agonistic activity was employed to build 5 classifiers based on the Adaboost (AdB), Gradient Boosting (GB), Random Forest (RF), Multilayer Perceptron (MLP) and Support Vector Machine (SVM) algorithms, respectively. The built classifier…
Machine learning study of the molecular drivers of natural product prices
2021
The price of chemicals is a very complex variable. It can be impacted by production costs but also by market and managerial factors, which may have complex relationships with molecular characteristics and the state of technology and society. In this work, we explore the extent to which molecular characteristics can help explain natural product prices with the aid of machine learning tools. We interpret models trained on molecular descriptors and molecular fingerprints. These models can explain a notable proportion of the variation in prices, suggesting that production and separation costs are a major contributor to current natural product prices. Some molecular properties stand out as key p…
Novel scaffold of natural compound eliciting sweet taste revealed by machine learning
2020
Abstract Sugar replacement is still an active issue in the food industry. The use of structure-taste relationships remains one of the most rational strategy to expand the chemical space associated to sweet taste. A new machine learning model has been setup based on an update of the SweetenersDB and on open-source molecular features. It has been implemented on a freely accessible webserver. Cellular functional assays show that the sweet taste receptor is activated in vitro by a new scaffold of natural compounds identified by the in silico protocol. The newly identified sweetener belongs to the lignan chemical family and opens a new chemical space to explore.
Prediction of perception using structure–activity models
2016
IntroductionThe possible link between the molecular structure and a biological activity was pointed out by Linus Pauling (1946) just before the middle of the 20th century. Nevertheless, this concept has been already suggested a century before by Emil Fisher and “lock-and-key” theory: “To use a metaphor, I would say that enzyme and glucoside are such lock and key that fit together in order to exert a reciprocal chemical effect on each other”a (Fischer, 1894). The notion that the biological properties of a compound would be a function of its chemical characteristics is now well admitted, and is closely linked to that of pharmacophore. The pharmacophore concept is related to the interaction of…
A multilevel statistical toolkit to study animal social networks: the Animal Network Toolkit Software (ANTs) R package
2020
Abstract The possible role played by individual attributes, sociodemographic characteristics and/or ecological pressures in the interaction between animals and the development of social relationships between them is of great interest in animal ecology and evolutionary biology. Social Network Analysis is an ideal tool to study these types of questions. The Animal Network Toolkit Software (ANTs) R package was specifically developed to provide all the different social network analysis techniques currently used in the study of animal social networks. This global package enables users to (1) compute global, polyadic and nodal network measures; (2) perform data randomisation: data stream and netw…
[P27] Chemo-Biological Analysis Applied to the Olfaction Field
2022
Human are surrounded by numerous odorant molecules in the air from a limited number of olfactory receptors (1), and the odor perceived from these molecules does not comes from the isolated molecules but from their mixture (2). According to the odor perceived from the mixture, we differentiate the heterogeneous perception which is the distinction between the odor components of the mixture and the homogeneous perception that corresponds to the perception of a single odor from the mixture preventing the distinction between odor components of the mixture. There are two types of homogeneous perceptions: the masking and the blending mixture. Masking occurs when one of the mixture components cover…