Matches in SemOpenAlex for { <https://semopenalex.org/work/W3004463396> ?p ?o ?g. }
Showing items 1 to 77 of
77
with 100 items per page.
- W3004463396 endingPage "207a" @default.
- W3004463396 startingPage "207a" @default.
- W3004463396 abstract "CC Chemokine Receptor 2 (CCR2) is a part of the chemokine receptor family, an important class of therapeutic targets. These class A G-protein coupled receptors (GPCRs) are involved in mammalian signaling pathways and control cell migration toward endogenous CC chemokine ligands. Chemokine receptors and their associated ligands are involved in a wide range of diseases and thus have become important drug targets. Aberrant CCR2 signaling, in particular, has been implicated in diseases ranging from diabetes to cancer. Despite the clear potential therapeutic benefit of a CCR2 inhibitor, existing efforts have been unsuccessful to date. To aid in drug discovery efforts, we are working towards an improved understanding of how effective candidate compounds modulate CCR2 dynamics and thus signaling. In this work, we investigate the effects of an orthosteric and an allosteric antagonist on CCR2 dynamics using long timescale (450 microseconds) molecular dynamics simulations. We perform simulations of four CCR2 systems with: 1) both drugs bound, 2) orthosteric only, 3) allosteric only, and 4) no drugs bound. We compare the dynamics of CCR2 observed in each condition and describe the effects of each perturbation. Furthermore, we suggest a method using Markov state model methodology to identify inactive conformational states of interest and use molecular docking to uncover potentially druggable binding sites. These new insights will ultimately facilitate the development of novel potential therapeutic compounds for the treatment of inflammatory and autoimmune diseases." @default.
- W3004463396 created "2020-02-14" @default.
- W3004463396 creator A5077295852 @default.
- W3004463396 creator A5081468273 @default.
- W3004463396 creator A5085406263 @default.
- W3004463396 date "2020-02-01" @default.
- W3004463396 modified "2023-10-17" @default.
- W3004463396 title "Using Molecular Simulations to Inform Drug Development Efforts for the GPCR CCR2" @default.
- W3004463396 doi "https://doi.org/10.1016/j.bpj.2019.11.1242" @default.
- W3004463396 hasPublicationYear "2020" @default.
- W3004463396 type Work @default.
- W3004463396 sameAs 3004463396 @default.
- W3004463396 citedByCount "0" @default.
- W3004463396 crossrefType "journal-article" @default.
- W3004463396 hasAuthorship W3004463396A5077295852 @default.
- W3004463396 hasAuthorship W3004463396A5081468273 @default.
- W3004463396 hasAuthorship W3004463396A5085406263 @default.
- W3004463396 hasBestOaLocation W30044633961 @default.
- W3004463396 hasConcept C104317684 @default.
- W3004463396 hasConcept C10679952 @default.
- W3004463396 hasConcept C12823836 @default.
- W3004463396 hasConcept C128879288 @default.
- W3004463396 hasConcept C13373296 @default.
- W3004463396 hasConcept C135285700 @default.
- W3004463396 hasConcept C159110408 @default.
- W3004463396 hasConcept C166342909 @default.
- W3004463396 hasConcept C170493617 @default.
- W3004463396 hasConcept C206615009 @default.
- W3004463396 hasConcept C41685203 @default.
- W3004463396 hasConcept C54355233 @default.
- W3004463396 hasConcept C60644358 @default.
- W3004463396 hasConcept C62478195 @default.
- W3004463396 hasConcept C70721500 @default.
- W3004463396 hasConcept C71924100 @default.
- W3004463396 hasConcept C74187038 @default.
- W3004463396 hasConcept C86803240 @default.
- W3004463396 hasConcept C95444343 @default.
- W3004463396 hasConceptScore W3004463396C104317684 @default.
- W3004463396 hasConceptScore W3004463396C10679952 @default.
- W3004463396 hasConceptScore W3004463396C12823836 @default.
- W3004463396 hasConceptScore W3004463396C128879288 @default.
- W3004463396 hasConceptScore W3004463396C13373296 @default.
- W3004463396 hasConceptScore W3004463396C135285700 @default.
- W3004463396 hasConceptScore W3004463396C159110408 @default.
- W3004463396 hasConceptScore W3004463396C166342909 @default.
- W3004463396 hasConceptScore W3004463396C170493617 @default.
- W3004463396 hasConceptScore W3004463396C206615009 @default.
- W3004463396 hasConceptScore W3004463396C41685203 @default.
- W3004463396 hasConceptScore W3004463396C54355233 @default.
- W3004463396 hasConceptScore W3004463396C60644358 @default.
- W3004463396 hasConceptScore W3004463396C62478195 @default.
- W3004463396 hasConceptScore W3004463396C70721500 @default.
- W3004463396 hasConceptScore W3004463396C71924100 @default.
- W3004463396 hasConceptScore W3004463396C74187038 @default.
- W3004463396 hasConceptScore W3004463396C86803240 @default.
- W3004463396 hasConceptScore W3004463396C95444343 @default.
- W3004463396 hasIssue "3" @default.
- W3004463396 hasLocation W30044633961 @default.
- W3004463396 hasOpenAccess W3004463396 @default.
- W3004463396 hasPrimaryLocation W30044633961 @default.
- W3004463396 hasRelatedWork W12379937 @default.
- W3004463396 hasRelatedWork W2035748029 @default.
- W3004463396 hasRelatedWork W2789993635 @default.
- W3004463396 hasRelatedWork W2899789603 @default.
- W3004463396 hasRelatedWork W4220925863 @default.
- W3004463396 hasRelatedWork W4220994831 @default.
- W3004463396 hasRelatedWork W4283392510 @default.
- W3004463396 hasRelatedWork W4285590274 @default.
- W3004463396 hasRelatedWork W4293086258 @default.
- W3004463396 hasRelatedWork W4312222059 @default.
- W3004463396 hasVolume "118" @default.
- W3004463396 isParatext "false" @default.
- W3004463396 isRetracted "false" @default.
- W3004463396 magId "3004463396" @default.
- W3004463396 workType "article" @default.