Matches in SemOpenAlex for { <https://semopenalex.org/work/W2092975704> ?p ?o ?g. }
- W2092975704 endingPage "301" @default.
- W2092975704 startingPage "294" @default.
- W2092975704 abstract "The migraine never fails to afflict individuals in the world that knows no lack of such cases. CGRP (calcitonin gene-related peptide) is found closely related to migraine and olcegepant (BIBN4096) is effective in alleviating the pain. In our work, the combination of ligand- and receptor-based three-dimensional quantitative structure–activity relationship (3D-QSAR) studies along with molecular docking was applied to provide us insights about how urethanamide, pyridine and aspartate and succinate derivatives (novel CGRP receptor antagonists) play a part in inhibiting the activity of CGRP receptor. The optimal CoMSIA model shows the Q2 of 0.505, R2ncv of 0.992 and its accurate predictive ability was confirmed by checking out an independent test set which gave R2pred value of 0.885. Besides, the 3D contour maps help us identify how different groups affect the antagonist activity while connecting to some key positions. In addition, the docking analysis shows the binding site emerging as the distorted “V” shape and including two binding pockets: one of them is hydrophobic, fixing the structural part 3 of compound 80, the other anchors the part 1 of compound 80. The docking analysis also shows the interaction mechanism between compound 80 and CGRP receptor, similar to the interaction between olcegepant and CGRP receptor. The findings derived from this work reveal the mechanism of related antagonists and facilitate the future rational design of novel antagonists with higher potency." @default.
- W2092975704 created "2016-06-24" @default.
- W2092975704 creator A5031045789 @default.
- W2092975704 creator A5038805449 @default.
- W2092975704 creator A5041690571 @default.
- W2092975704 creator A5046469888 @default.
- W2092975704 creator A5062676583 @default.
- W2092975704 creator A5080838774 @default.
- W2092975704 creator A5085353674 @default.
- W2092975704 date "2014-09-01" @default.
- W2092975704 modified "2023-10-15" @default.
- W2092975704 title "Exploring details about structure requirements based on novel CGRP receptor antagonists urethanamide, aspartate, succinate and pyridine derivatives by in silico methods" @default.
- W2092975704 cites W1986240377 @default.
- W2092975704 cites W1996875554 @default.
- W2092975704 cites W2008517160 @default.
- W2092975704 cites W2008918987 @default.
- W2092975704 cites W2011703862 @default.
- W2092975704 cites W2016819039 @default.
- W2092975704 cites W2052258972 @default.
- W2092975704 cites W2063060349 @default.
- W2092975704 cites W2086228377 @default.
- W2092975704 cites W2091031604 @default.
- W2092975704 cites W2091065195 @default.
- W2092975704 cites W2099841016 @default.
- W2092975704 cites W2161239029 @default.
- W2092975704 cites W2162942726 @default.
- W2092975704 doi "https://doi.org/10.1016/j.molstruc.2014.06.025" @default.
- W2092975704 hasPublicationYear "2014" @default.
- W2092975704 type Work @default.
- W2092975704 sameAs 2092975704 @default.
- W2092975704 citedByCount "1" @default.
- W2092975704 countsByYear W20929757042017 @default.
- W2092975704 crossrefType "journal-article" @default.
- W2092975704 hasAuthorship W2092975704A5031045789 @default.
- W2092975704 hasAuthorship W2092975704A5038805449 @default.
- W2092975704 hasAuthorship W2092975704A5041690571 @default.
- W2092975704 hasAuthorship W2092975704A5046469888 @default.
- W2092975704 hasAuthorship W2092975704A5062676583 @default.
- W2092975704 hasAuthorship W2092975704A5080838774 @default.
- W2092975704 hasAuthorship W2092975704A5085353674 @default.
- W2092975704 hasConcept C104317684 @default.
- W2092975704 hasConcept C118303440 @default.
- W2092975704 hasConcept C126322002 @default.
- W2092975704 hasConcept C159110408 @default.
- W2092975704 hasConcept C163170386 @default.
- W2092975704 hasConcept C164126121 @default.
- W2092975704 hasConcept C170493617 @default.
- W2092975704 hasConcept C171250308 @default.
- W2092975704 hasConcept C178790620 @default.
- W2092975704 hasConcept C185592680 @default.
- W2092975704 hasConcept C192562407 @default.
- W2092975704 hasConcept C2775905019 @default.
- W2092975704 hasConcept C2776885963 @default.
- W2092975704 hasConcept C2779485729 @default.
- W2092975704 hasConcept C2779627488 @default.
- W2092975704 hasConcept C41685203 @default.
- W2092975704 hasConcept C53105671 @default.
- W2092975704 hasConcept C55493867 @default.
- W2092975704 hasConcept C70721500 @default.
- W2092975704 hasConcept C71240020 @default.
- W2092975704 hasConcept C71924100 @default.
- W2092975704 hasConcept C86803240 @default.
- W2092975704 hasConceptScore W2092975704C104317684 @default.
- W2092975704 hasConceptScore W2092975704C118303440 @default.
- W2092975704 hasConceptScore W2092975704C126322002 @default.
- W2092975704 hasConceptScore W2092975704C159110408 @default.
- W2092975704 hasConceptScore W2092975704C163170386 @default.
- W2092975704 hasConceptScore W2092975704C164126121 @default.
- W2092975704 hasConceptScore W2092975704C170493617 @default.
- W2092975704 hasConceptScore W2092975704C171250308 @default.
- W2092975704 hasConceptScore W2092975704C178790620 @default.
- W2092975704 hasConceptScore W2092975704C185592680 @default.
- W2092975704 hasConceptScore W2092975704C192562407 @default.
- W2092975704 hasConceptScore W2092975704C2775905019 @default.
- W2092975704 hasConceptScore W2092975704C2776885963 @default.
- W2092975704 hasConceptScore W2092975704C2779485729 @default.
- W2092975704 hasConceptScore W2092975704C2779627488 @default.
- W2092975704 hasConceptScore W2092975704C41685203 @default.
- W2092975704 hasConceptScore W2092975704C53105671 @default.
- W2092975704 hasConceptScore W2092975704C55493867 @default.
- W2092975704 hasConceptScore W2092975704C70721500 @default.
- W2092975704 hasConceptScore W2092975704C71240020 @default.
- W2092975704 hasConceptScore W2092975704C71924100 @default.
- W2092975704 hasConceptScore W2092975704C86803240 @default.
- W2092975704 hasLocation W20929757041 @default.
- W2092975704 hasOpenAccess W2092975704 @default.
- W2092975704 hasPrimaryLocation W20929757041 @default.
- W2092975704 hasRelatedWork W2001073993 @default.
- W2092975704 hasRelatedWork W2033659503 @default.
- W2092975704 hasRelatedWork W2046731801 @default.
- W2092975704 hasRelatedWork W2064956914 @default.
- W2092975704 hasRelatedWork W2104270517 @default.
- W2092975704 hasRelatedWork W2148380874 @default.
- W2092975704 hasRelatedWork W2348388866 @default.
- W2092975704 hasRelatedWork W2790462616 @default.
- W2092975704 hasRelatedWork W2971082755 @default.
- W2092975704 hasRelatedWork W4291474159 @default.
- W2092975704 hasVolume "1074" @default.