Structure‐activity relationship of heme and its analogues in membrane damage and inhibition of fusion
Sign Up to like & getrecommendations! Published in 2018 at "FEBS Letters"
DOI: 10.1002/1873-3468.13165
Abstract: Under pathological conditions, such as sickle cell disease and malaria, heme concentration increases considerably, and it induces membrane damage. As sickled and normal erythrocytes contain high cholesterol: phospholipid ratio, we investigated the role of lipid… read more here.
Keywords: inhibition fusion; membrane damage; activity relationship; structure activity ... See more keywords
Novel pyrazolo[3,4‐b]pyridine derivatives: Synthesis, structure–activity relationship studies, and regulation of the AMPK/70S6K pathway
Sign Up to like & getrecommendations! Published in 2022 at "Archiv der Pharmazie"
DOI: 10.1002/ardp.202100465
Abstract: A series of novel pyrazolo[3,4‐b]pyridine derivatives were designed, synthesized, and biologically evaluated for anti‐lung cancer activity. Structure–activity relationship and AutoGPA models were constructed based on the in vitro antiproliferative potency of the compounds against a… read more here.
Keywords: novel pyrazolo; structure activity; pyrazolo pyridine; pyridine derivatives ... See more keywords
Benzimidazole hybrids as anticancer drugs: An updated review on anticancer properties, structure–activity relationship, and mechanisms of action (2019–2021)
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DOI: 10.1002/ardp.202200051
Abstract: Cancer, characterized by a deregulation of the cell cycle which mainly results in a progressive loss of cellular differentiation and uncontrolled cellular growth, remains a prominent cause of death across the world. Almost all currently… read more here.
Keywords: structure activity; anticancer properties; activity relationship; benzimidazole hybrids ... See more keywords
Synthesis, structure-activity relationship, and biological evaluation of quinolines for development of anticancer agents.
Sign Up to like & getrecommendations! Published in 2023 at "Archiv der Pharmazie"
DOI: 10.1002/ardp.202200673
Abstract: Tetrahydro-β-carbolines (THβCs) are a kind of natural alkaloids with multiple pharmaceutical activities. Herein, a focused compound library derived from THβCs was synthesized and their anticancer activities were studied in several cancer cell lines. Among them,… read more here.
Keywords: activity relationship; anticancer; structure activity;
Insights on the structure‐activity relationship of peptides derived from Sticholysin II
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DOI: 10.1002/bip.23097
Abstract: Sticholysin II (StII) is a pore‐forming actinoporin from the sea anemone Stichodactyla helianthus. A mechanistic model of its action has been proposed: proteins bind to cell membrane, insert their N‐termini into the lipid core and… read more here.
Keywords: insights structure; activity relationship; structure activity; peptides derived ... See more keywords
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
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Chemometrics"
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
Structure–Activity Relationship of Propargylamine‐Based HDAC Inhibitors
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DOI: 10.1002/cmdc.201700550
Abstract: As histone deacetylases (HDACs) play an important role in the treatment of cancer, their selective inhibition has been the subject of various studies. These continuous investigations have given rise to a large collection of pan‐… read more here.
Keywords: relationship propargylamine; propargylamine based; hdac inhibitors; activity relationship ... See more keywords
Structural Development of Silicon‐Containing Retinoids: Structure–Activity Relationship Study of the Hydrophobic Pharmacophore of Retinobenzoic Acids Using Silyl Functionalities
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DOI: 10.1002/cmdc.202200176
Abstract: We designed and synthesized a series of retinobenzoic acids bearing various silyl functionalities in order to explore in detail the structure‐activity relationship (SAR) at the hydrophobic moiety of retinoids. Among the synthesized compounds, 24 c bearing… read more here.
Keywords: retinobenzoic acids; structure activity; silyl functionalities; activity relationship ... See more keywords
Rigorous 3-dimensional spectral data activity relationship approach modeling strategy for ToxCast estrogen receptor data classification, validation, and feature extraction.
Sign Up to like & getrecommendations! Published in 2017 at "Environmental toxicology and chemistry"
DOI: 10.1002/etc.3578
Abstract: The estrogenic potential (expressed as a score composite of 18 high throughput screening bioassays) of 1528 compounds from the ToxCast database was modeled by a 3-dimensional spectral data activity relationship approach (3D-SDAR). Due to a… read more here.
Keywords: spectral data; activity relationship; data activity; dimensional spectral ... 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.
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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