FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313572036> ?p ?o ?g. }

• W4313572036 endingPage "527" @default.
• W4313572036 startingPage "527" @default.
• W4313572036 abstract "The dopamine D3 receptor (D3R) is an important central nervous system target for treating various neurological diseases. D3R antagonists modulate the improvement of psychostimulant addiction and relapse, while D3R agonists can enhance the response to dopaminergic stimulation and have potential applications in treating Parkinson’s disease, which highlights the importance of identifying novel D3R ligands. Therefore, we performed auto dock Vina-based virtual screening and D3R-binding-affinity assays to identify human D3R ligands with diverse structures. All molecules in the ChemDiv library (>1,500,000) were narrowed down to a final set of 37 molecules for the binding assays. Twenty-seven compounds exhibited over 50% inhibition of D3R at a concentration of 10 μM, and 23 compounds exhibited over 70% D3R inhibition at a concentration of 10 μM. Thirteen compounds exhibited over 80% inhibition of D3R at a concentration of 10 μM and the IC50 values were measured. The IC50 values of the five compounds with the highest D3R-inhibition rates ranged from 0.97 μM to 1.49 μM. These hit compounds exhibited good structural diversity, which prompted us to investigate their D3R-binding modes. After trial and error, we combined unbiased molecular dynamics simulation (MD) and molecular mechanics generalized Born surface area (MM/GBSA) binding free-energy calculations with the reported protein–ligand-binding pose prediction method using induced-fit docking (IFD) and binding pose metadynamics (BPMD) simulations into a self-consistent and computationally efficient method for predicting and verifying the binding poses of the hit ligands to D3R. Using this IFD-BPMD-MD-MM/GBSA method, we obtained more accurate and reliable D3R–ligand-binding poses than were obtained using the reported IFD-BPMD method. This IFD-BPMD-MD-MM/GBSA method provides a novel paradigm and reference for predicting and validating other protein–ligand binding poses." @default.
• W4313572036 created "2023-01-06" @default.
• W4313572036 creator A5005564764 @default.
• W4313572036 creator A5019527985 @default.
• W4313572036 creator A5041289243 @default.
• W4313572036 creator A5047508906 @default.
• W4313572036 creator A5060725492 @default.
• W4313572036 creator A5062831461 @default.
• W4313572036 date "2023-01-05" @default.
• W4313572036 modified "2023-10-01" @default.
• W4313572036 title "Identifying Dopamine D3 Receptor Ligands through Virtual Screening and Exploring the Binding Modes of Hit Compounds" @default.
• W4313572036 cites W1555858756 @default.
• W4313572036 cites W1975691556 @default.
• W4313572036 cites W1977909079 @default.
• W4313572036 cites W1989814214 @default.
• W4313572036 cites W1991483463 @default.
• W4313572036 cites W1995040824 @default.
• W4313572036 cites W2003970044 @default.
• W4313572036 cites W2008517160 @default.
• W4313572036 cites W2009423060 @default.
• W4313572036 cites W2016205410 @default.
• W4313572036 cites W2026533497 @default.
• W4313572036 cites W2050456292 @default.
• W4313572036 cites W2063505213 @default.
• W4313572036 cites W2104961861 @default.
• W4313572036 cites W2105668062 @default.
• W4313572036 cites W2132629607 @default.
• W4313572036 cites W2134967712 @default.
• W4313572036 cites W2143482176 @default.
• W4313572036 cites W2153228625 @default.
• W4313572036 cites W2336040088 @default.
• W4313572036 cites W2346117320 @default.
• W4313572036 cites W2617727871 @default.
• W4313572036 cites W2755682685 @default.
• W4313572036 cites W2888454352 @default.
• W4313572036 cites W2917553641 @default.
• W4313572036 cites W3021263230 @default.
• W4313572036 cites W3042366596 @default.
• W4313572036 cites W3118940079 @default.
• W4313572036 cites W3151633358 @default.
• W4313572036 doi "https://doi.org/10.3390/molecules28020527" @default.
• W4313572036 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36677583" @default.
• W4313572036 hasPublicationYear "2023" @default.
• W4313572036 type Work @default.
• W4313572036 citedByCount "3" @default.
• W4313572036 countsByYear W43135720362023 @default.
• W4313572036 crossrefType "journal-article" @default.
• W4313572036 hasAuthorship W4313572036A5005564764 @default.
• W4313572036 hasAuthorship W4313572036A5019527985 @default.
• W4313572036 hasAuthorship W4313572036A5041289243 @default.
• W4313572036 hasAuthorship W4313572036A5047508906 @default.
• W4313572036 hasAuthorship W4313572036A5060725492 @default.
• W4313572036 hasAuthorship W4313572036A5062831461 @default.
• W4313572036 hasBestOaLocation W43135720361 @default.
• W4313572036 hasConcept C103697762 @default.
• W4313572036 hasConcept C107824862 @default.
• W4313572036 hasConcept C120069818 @default.
• W4313572036 hasConcept C137183658 @default.
• W4313572036 hasConcept C147597530 @default.
• W4313572036 hasConcept C159110408 @default.
• W4313572036 hasConcept C169760540 @default.
• W4313572036 hasConcept C170493617 @default.
• W4313572036 hasConcept C185592680 @default.
• W4313572036 hasConcept C199596767 @default.
• W4313572036 hasConcept C41685203 @default.
• W4313572036 hasConcept C513476851 @default.
• W4313572036 hasConcept C55493867 @default.
• W4313572036 hasConcept C59593255 @default.
• W4313572036 hasConcept C60592354 @default.
• W4313572036 hasConcept C62752575 @default.
• W4313572036 hasConcept C70721500 @default.
• W4313572036 hasConcept C71240020 @default.
• W4313572036 hasConcept C71924100 @default.
• W4313572036 hasConcept C74187038 @default.
• W4313572036 hasConcept C86803240 @default.
• W4313572036 hasConceptScore W4313572036C103697762 @default.
• W4313572036 hasConceptScore W4313572036C107824862 @default.
• W4313572036 hasConceptScore W4313572036C120069818 @default.
• W4313572036 hasConceptScore W4313572036C137183658 @default.
• W4313572036 hasConceptScore W4313572036C147597530 @default.
• W4313572036 hasConceptScore W4313572036C159110408 @default.
• W4313572036 hasConceptScore W4313572036C169760540 @default.
• W4313572036 hasConceptScore W4313572036C170493617 @default.
• W4313572036 hasConceptScore W4313572036C185592680 @default.
• W4313572036 hasConceptScore W4313572036C199596767 @default.
• W4313572036 hasConceptScore W4313572036C41685203 @default.
• W4313572036 hasConceptScore W4313572036C513476851 @default.
• W4313572036 hasConceptScore W4313572036C55493867 @default.
• W4313572036 hasConceptScore W4313572036C59593255 @default.
• W4313572036 hasConceptScore W4313572036C60592354 @default.
• W4313572036 hasConceptScore W4313572036C62752575 @default.
• W4313572036 hasConceptScore W4313572036C70721500 @default.
• W4313572036 hasConceptScore W4313572036C71240020 @default.
• W4313572036 hasConceptScore W4313572036C71924100 @default.
• W4313572036 hasConceptScore W4313572036C74187038 @default.
• W4313572036 hasConceptScore W4313572036C86803240 @default.
• W4313572036 hasIssue "2" @default.
• W4313572036 hasLocation W43135720361 @default.

• next