Matches in SemOpenAlex for { <https://semopenalex.org/work/W3196870139> ?p ?o ?g. }
Showing items 1 to 65 of
65
with 100 items per page.
- W3196870139 abstract "Abstract We have developed two ligand and receptor-based computational approaches to study the physicochemical properties relevant to the biological activity of vasopressin V2 receptor (V2R) antagonist and eventually to predict the expected binding mode to V2R. The obtained Quantitative Structure Activity Relationship (QSAR) model showed a correlation of the antagonist activity with the hydration energy (EH 2 O) , the polarizability (P) and the calculated partial charge on atom N7 (q6) of the common substructure. The first two descriptors showed a positive contribution to antagonist activity, while the third one had a negative contribution. V2R was modeled and further relaxed on a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocoline (POPC) membrane by molecular dynamics simulations. The receptor antagonist complexes were guessed by molecular docking, and the stability of the most relevant structures were also evaluated by molecular dynamics simulations. As a result, amino acid residues Q96, W99, F105, K116, F178, A194, F307, and M311 were identified with the probably most relevant antagonist-receptor interactions on the studied complexes. The proposed QSAR model could explain the molecular properties relevant to the antagonist activity. The contributions to the antagonist-receptor interaction appeared also in agreement with the binding mode of the complexes obtained by molecular docking and Molecular Dynamics. These models will be used in further studies to look for new V2R potential antagonist molecules." @default.
- W3196870139 created "2021-09-13" @default.
- W3196870139 creator A5002339095 @default.
- W3196870139 creator A5010040039 @default.
- W3196870139 creator A5056390559 @default.
- W3196870139 creator A5064664649 @default.
- W3196870139 creator A5087067770 @default.
- W3196870139 date "2021-07-26" @default.
- W3196870139 modified "2023-10-06" @default.
- W3196870139 title "Prediction of Molecular Interactions And Physicochemical Properties Relevant For Vasopressin V2 Receptor Antagonism" @default.
- W3196870139 doi "https://doi.org/10.21203/rs.3.rs-639693/v1" @default.
- W3196870139 hasPublicationYear "2021" @default.
- W3196870139 type Work @default.
- W3196870139 sameAs 3196870139 @default.
- W3196870139 citedByCount "0" @default.
- W3196870139 crossrefType "posted-content" @default.
- W3196870139 hasAuthorship W3196870139A5002339095 @default.
- W3196870139 hasAuthorship W3196870139A5010040039 @default.
- W3196870139 hasAuthorship W3196870139A5056390559 @default.
- W3196870139 hasAuthorship W3196870139A5064664649 @default.
- W3196870139 hasAuthorship W3196870139A5087067770 @default.
- W3196870139 hasBestOaLocation W31968701391 @default.
- W3196870139 hasConcept C147597530 @default.
- W3196870139 hasConcept C159110408 @default.
- W3196870139 hasConcept C164126121 @default.
- W3196870139 hasConcept C170493617 @default.
- W3196870139 hasConcept C185592680 @default.
- W3196870139 hasConcept C2776885963 @default.
- W3196870139 hasConcept C41685203 @default.
- W3196870139 hasConcept C55493867 @default.
- W3196870139 hasConcept C59593255 @default.
- W3196870139 hasConcept C71240020 @default.
- W3196870139 hasConcept C71924100 @default.
- W3196870139 hasConceptScore W3196870139C147597530 @default.
- W3196870139 hasConceptScore W3196870139C159110408 @default.
- W3196870139 hasConceptScore W3196870139C164126121 @default.
- W3196870139 hasConceptScore W3196870139C170493617 @default.
- W3196870139 hasConceptScore W3196870139C185592680 @default.
- W3196870139 hasConceptScore W3196870139C2776885963 @default.
- W3196870139 hasConceptScore W3196870139C41685203 @default.
- W3196870139 hasConceptScore W3196870139C55493867 @default.
- W3196870139 hasConceptScore W3196870139C59593255 @default.
- W3196870139 hasConceptScore W3196870139C71240020 @default.
- W3196870139 hasConceptScore W3196870139C71924100 @default.
- W3196870139 hasLocation W31968701391 @default.
- W3196870139 hasLocation W31968701392 @default.
- W3196870139 hasLocation W31968701393 @default.
- W3196870139 hasLocation W31968701394 @default.
- W3196870139 hasLocation W31968701395 @default.
- W3196870139 hasOpenAccess W3196870139 @default.
- W3196870139 hasPrimaryLocation W31968701391 @default.
- W3196870139 hasRelatedWork W1980293288 @default.
- W3196870139 hasRelatedWork W2026835783 @default.
- W3196870139 hasRelatedWork W2048834258 @default.
- W3196870139 hasRelatedWork W2069492452 @default.
- W3196870139 hasRelatedWork W2081343934 @default.
- W3196870139 hasRelatedWork W2148380874 @default.
- W3196870139 hasRelatedWork W2169688334 @default.
- W3196870139 hasRelatedWork W2170209934 @default.
- W3196870139 hasRelatedWork W2902588847 @default.
- W3196870139 hasRelatedWork W4292730733 @default.
- W3196870139 isParatext "false" @default.
- W3196870139 isRetracted "false" @default.
- W3196870139 magId "3196870139" @default.
- W3196870139 workType "article" @default.