Identification of hit compounds for squalene synthase: Three‐dimensional quantitative structure‐activity relationship pharmacophore modeling, virtual screening, molecular docking, binding free energy calculation, and molecular dynamic simulation
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DOI: 10.1002/cem.2923
Abstract: Squalene synthase (SQS) is the key precursor in the synthesis of cholesterol. Located downstream in relation to hydroxy methylglutaryl coenzyme A reductase and having no influence on the formation of biologically necessary isoprenoids make it… read more here.
Keywords: three dimensional; quantitative structure; squalene synthase; dimensional quantitative ... See more keywords
Quantitative structure‐property relationship modeling of small organic molecules for solar cells applications
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DOI: 10.1002/cem.2957
Abstract: Despite the need of a reliable technology for solar energy harvesting, research on new materials for third generation photovoltaics is slowed down by the diffuse use of trial and error rather than rational material design… read more here.
Keywords: modeling small; quantitative structure; property relationship; relationship modeling ... See more keywords
Four‐dimensional quantitative structure‐activity analysis of 1,4‐naphthoquinone derivatives tested against HL‐60 human promyelocytic leukemia cells
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemometrics"
DOI: 10.1002/cem.3131
Abstract: Four‐dimensional quantitative structure‐activity relationship (4D‐QSAR) models were developed to predict biological activity of 1,4‐naphthoquinones derivatives tested against human HL‐60 leukemic cells, in order to better investigate the action mode of these compounds. Quinones can generate… read more here.
Keywords: quantitative structure; four dimensional; derivatives tested; dimensional quantitative ... See more keywords
Retention prediction using quantitative structure‐retention relationships combined with the hydrophobic subtraction model in reversed‐phase liquid chromatography
Sign Up to like & getrecommendations! Published in 2019 at "ELECTROPHORESIS"
DOI: 10.1002/elps.201900022
Abstract: The hydrophobic subtraction model (HSM) combined with quantitative structure‐retention relationships (QSRR) methodology was utilized to predict retention times in reversed‐phase liquid chromatography (RPLC). A selection of new analytes and new RPLC columns that had never… read more here.
Keywords: subtraction model; quantitative structure; structure retention; retention relationships ... See more keywords
In vivo toxicity of nitroaromatics: A comprehensive quantitative structure-activity relationship study.
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DOI: 10.1002/etc.3761
Abstract: The toxicity data of 90 nitroaromatic compounds related to their 50% lethal dose concentration for rats (LD50) were analyzed to develop quantitative structure-activity relationship (QSAR) models. Quantum-chemically calculated descriptors together with molecular descriptors generated by… read more here.
Keywords: quantitative structure; toxicity; activity relationship; structure activity ... See more keywords
Exploring the usefulness of key green physicochemical properties: Quantitative structure-activity relationship for solvents from biomass.
Sign Up to like & getrecommendations! Published in 2018 at "Environmental toxicology and chemistry"
DOI: 10.1002/etc.4058
Abstract: In recent decades there has been a growing interest in the development of new solvents from biomass. Some of these new solvents have been classified as green because of their renewable and sustainable source. However,… read more here.
Keywords: solvents biomass; quantitative structure; physicochemical properties; activity relationship ... See more keywords
Development and Validation of Predictive Quantitative Structure–Activity Relationship Models for Estrogenic Activities of Hydroxylated Polychlorinated Biphenyls
Sign Up to like & getrecommendations! Published in 2023 at "Environmental Toxicology and Chemistry"
DOI: 10.1002/etc.5566
Abstract: Disruption of the endocrine system by hydroxylated polychlorinated biphenyls (OH‐PCBs) is hypothesized, among other potential mechanisms, to be mediated via nuclear receptor binding. Due to the high cost and lengthy time required to produce high‐quality… read more here.
Keywords: structure activity; quantitative structure; polychlorinated biphenyls; hydroxylated polychlorinated ... See more keywords
Molecular docking and two‐dimensional quantitative structure‐activity relationship studies of synthetic flavonoids on horseradish peroxidase compounds (I, II, and III)
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Biochemical and Molecular Toxicology"
DOI: 10.1002/jbt.22222
Abstract: For the first time, the enzymatic inhibition activity of 13 synthetic flavonoids was assessed by quantitative structure‐activity relationship (QSAR) modeling and molecular docking with the three states of the enzyme horseradish peroxidase (HRP). The results… read more here.
Keywords: synthetic flavonoids; quantitative structure; activity relationship; structure activity ... See more keywords
Quantitative structure-retention relationships of the chromatographic retentions of phthalic acid ester contaminants in foods.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of separation science"
DOI: 10.1002/jssc.201900372
Abstract: The harmful health effects caused by phthalic acid esters have been supported from the increasing scientific evidence, developing the efficient methodologies to monitor the levels of phthalic acid esters in various foods become especially important… read more here.
Keywords: acid esters; quantitative structure; structure retention; phthalic acid ... See more keywords
Building a Quantitative Structure-Property Relationship (QSPR) Model.
Sign Up to like & getrecommendations! Published in 2019 at "Methods in molecular biology"
DOI: 10.1007/978-1-4939-9089-4_8
Abstract: Knowing the physicochemical and general biochemical properties of a compound is critical to understanding how it behaves in different biological environments and to anticipating what is likely to happen in situations where that behavior cannot… read more here.
Keywords: quantitative structure; property relationship; model; structure ... See more keywords
Quantitative structure–reactivity study on sulfonation of amines, alcohols and phenols
Sign Up to like & getrecommendations! Published in 2017 at "Arabian Journal of Chemistry"
DOI: 10.1016/j.arabjc.2013.10.009
Abstract: Abstract Quantitative structure–reactivity relationship (QSRR) can be considered as a variant of quantitative structure property relationship (QSPR) studies, where the chemical reactivity of reactants in a specified chemical reaction is related to chemical structure. As… read more here.
Keywords: quantitative structure; amines alcohols; sulfonation; structure ... See more keywords