FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2214247172> ?p ?o ?g. }

• W2214247172 endingPage "101" @default.
• W2214247172 startingPage "85" @default.
• W2214247172 abstract "Bradykinin (BK) is a member of the kinin family, released in response to inflammation, trauma, burns, shock, allergy and some cardiovascular diseases, provoking vasodilatation and increased vascular permeability among other effects. Their actions are mediated through at least two G-protein coupled receptors, B1 a receptor up-regulated during inflammation episodes or tissue trauma and B2 that is constitutively expressed in a variety of cell types. The goal of the present work is to carry out a structure–activity study of BK B2 antagonism, taking into account the stereochemical features of diverse non-peptide antagonists and the way these features translate into ligand anchoring points to complementary regions of the receptor, through the analysis of the respective ligand-receptor complex. For this purpose an atomistic model of the BK B2 receptor was built by homology modeling and subsequently refined embedded in a lipid bilayer by means of a 600 ns molecular dynamics trajectory. The average structure from the last hundred nanoseconds of the molecular dynamics trajectory was energy minimized and used as model of the receptor for docking studies. For this purpose, a set of compounds with antagonistic profile, covering maximal diversity were selected from the literature. Specifically, the set of compounds include Fasitibant, FR173657, Anatibant, WIN64338, Bradyzide, CHEMBL442294, and JSM10292. Molecules were docked into the BK B2 receptor model and the corresponding complexes analyzed to understand ligand-receptor interactions. The outcome of this study is summarized in a 3D pharmacophore that explains the observed structure–activity results and provides insight into the design of novel molecules with antagonistic profile. To prove the validity of the pharmacophore hypothesized a virtual screening process was also carried out. The pharmacophore was used as query to identify new hits using diverse databases of molecules. The results of this study revealed a set of new hits with structures not connected to the molecules used for pharmacophore development. A few of these structures were purchased and tested. The results of the binding studies show about a 33 % success rate with a correlation between the number of pharmacophore points fulfilled and their antagonistic potency. Some of these structures are disclosed in the present work." @default.
• W2214247172 created "2016-06-24" @default.
• W2214247172 creator A5013455255 @default.
• W2214247172 creator A5025911201 @default.
• W2214247172 creator A5068474716 @default.
• W2214247172 date "2015-12-24" @default.
• W2214247172 modified "2023-10-17" @default.
• W2214247172 title "New insights into the stereochemical requirements of the bradykinin B2 receptor antagonists binding" @default.
• W2214247172 cites W1482908658 @default.
• W2214247172 cites W1558485391 @default.
• W2214247172 cites W1731506826 @default.
• W2214247172 cites W1927532555 @default.
• W2214247172 cites W1964470421 @default.
• W2214247172 cites W1966406246 @default.
• W2214247172 cites W1966425381 @default.
• W2214247172 cites W1974146850 @default.
• W2214247172 cites W1977068447 @default.
• W2214247172 cites W1983342254 @default.
• W2214247172 cites W1985588649 @default.
• W2214247172 cites W1994500359 @default.
• W2214247172 cites W1994620384 @default.
• W2214247172 cites W1995559456 @default.
• W2214247172 cites W2012387878 @default.
• W2214247172 cites W2017264528 @default.
• W2214247172 cites W2027132765 @default.
• W2214247172 cites W2027530628 @default.
• W2214247172 cites W2035979480 @default.
• W2214247172 cites W2037186296 @default.
• W2214247172 cites W2051106500 @default.
• W2214247172 cites W2055467090 @default.
• W2214247172 cites W2056477240 @default.
• W2214247172 cites W2061809953 @default.
• W2214247172 cites W2065283382 @default.
• W2214247172 cites W2067753910 @default.
• W2214247172 cites W2067891548 @default.
• W2214247172 cites W2075949601 @default.
• W2214247172 cites W2079430771 @default.
• W2214247172 cites W2080809002 @default.
• W2214247172 cites W2088840429 @default.
• W2214247172 cites W2095683872 @default.
• W2214247172 cites W2104014571 @default.
• W2214247172 cites W2115565372 @default.
• W2214247172 cites W2121362961 @default.
• W2214247172 cites W2148767188 @default.
• W2214247172 cites W2152853006 @default.
• W2214247172 cites W2162566713 @default.
• W2214247172 cites W2163939453 @default.
• W2214247172 cites W2167078616 @default.
• W2214247172 cites W2171268876 @default.
• W2214247172 cites W2192239385 @default.
• W2214247172 cites W2264089050 @default.
• W2214247172 cites W2416890084 @default.
• W2214247172 cites W4242687572 @default.
• W2214247172 cites W4244444868 @default.
• W2214247172 doi "https://doi.org/10.1007/s10822-015-9890-z" @default.
• W2214247172 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26697880" @default.
• W2214247172 hasPublicationYear "2015" @default.
• W2214247172 type Work @default.
• W2214247172 sameAs 2214247172 @default.
• W2214247172 citedByCount "14" @default.
• W2214247172 countsByYear W22142471722018 @default.
• W2214247172 countsByYear W22142471722019 @default.
• W2214247172 countsByYear W22142471722020 @default.
• W2214247172 countsByYear W22142471722021 @default.
• W2214247172 countsByYear W22142471722022 @default.
• W2214247172 crossrefType "journal-article" @default.
• W2214247172 hasAuthorship W2214247172A5013455255 @default.
• W2214247172 hasAuthorship W2214247172A5025911201 @default.
• W2214247172 hasAuthorship W2214247172A5068474716 @default.
• W2214247172 hasBestOaLocation W22142471722 @default.
• W2214247172 hasConcept C12554922 @default.
• W2214247172 hasConcept C135285700 @default.
• W2214247172 hasConcept C147597530 @default.
• W2214247172 hasConcept C159110408 @default.
• W2214247172 hasConcept C169627665 @default.
• W2214247172 hasConcept C170493617 @default.
• W2214247172 hasConcept C181199279 @default.
• W2214247172 hasConcept C185592680 @default.
• W2214247172 hasConcept C2776246183 @default.
• W2214247172 hasConcept C2779591629 @default.
• W2214247172 hasConcept C41685203 @default.
• W2214247172 hasConcept C55493867 @default.
• W2214247172 hasConcept C56173144 @default.
• W2214247172 hasConcept C59593255 @default.
• W2214247172 hasConcept C70721500 @default.
• W2214247172 hasConcept C71240020 @default.
• W2214247172 hasConcept C71924100 @default.
• W2214247172 hasConcept C86803240 @default.
• W2214247172 hasConcept C98274493 @default.
• W2214247172 hasConceptScore W2214247172C12554922 @default.
• W2214247172 hasConceptScore W2214247172C135285700 @default.
• W2214247172 hasConceptScore W2214247172C147597530 @default.
• W2214247172 hasConceptScore W2214247172C159110408 @default.
• W2214247172 hasConceptScore W2214247172C169627665 @default.
• W2214247172 hasConceptScore W2214247172C170493617 @default.
• W2214247172 hasConceptScore W2214247172C181199279 @default.
• W2214247172 hasConceptScore W2214247172C185592680 @default.
• W2214247172 hasConceptScore W2214247172C2776246183 @default.

• next