Matches in SemOpenAlex for { <https://semopenalex.org/work/W4254243312> ?p ?o ?g. }
Showing items 1 to 64 of
64
with 100 items per page.
- W4254243312 endingPage "58" @default.
- W4254243312 startingPage "47" @default.
- W4254243312 abstract "In the present study, a computational based pharmacophore and structural analysis were performed on a series of piperidinyl urea derivatives, a limited number of compounds which have variation in structures and activities that exhibit hERG blocking and H3 antagonistic activities. The conducted QSAR studies demonstrated that the developed models are statistically significant, which have been confirmed through validation. The Q2 values for the models developed with hERG blocking activity are >0.8 and with the H3 antagonistic activity are >0.6. The descriptors contributed in the models show that the distributed polar properties on the vdW surface of the molecules are important for the hERG blocking activity. The vsurf_ descriptors (surface area, volume and shape) such as vsurf_DD13 and vsurf_Wp4 correlate with the H3 antagonistic activity of these compounds. The distances between the pharmacophore sites were measured in order to confirm their significance to the activities. The results reveal that the acceptor (acc), donor (don), hydrophobic (hyd) and aromatic/hydrophobic (aro/hyd) pharmacophore properties are favorable contours sites for both the activities. Also, our study reveals that the distance between the polar contours (acc, don, etc) has to be small for better hERG blocking activity. The distances between the aro/hyd to the polar groups should be higher for better hERG blocking activity. However, the H3 antagonistic activity for these series depends upon hydrophobic property of the molecules, particularly the hyd and the hyd/aro contours of the molecules. Hence, these results reveal the requirements on the structural properties and the distances between the pharmacophore contour sites of the molecules responsible for their hERG and H3 antagonistic activities. Keywords: hERG, H3 antagonistic, pharmacophore, piperidinyl urea, QSAR" @default.
- W4254243312 created "2022-05-12" @default.
- W4254243312 creator A5006973363 @default.
- W4254243312 creator A5048088473 @default.
- W4254243312 creator A5073540033 @default.
- W4254243312 date "2013-01-16" @default.
- W4254243312 modified "2023-09-27" @default.
- W4254243312 title "QSAR and Pharmacophore Analysis of a Series of Piperidinyl Urea Derivatives as hERG Blockers and H3 Antagonists" @default.
- W4254243312 doi "https://doi.org/10.2174/1570163811310010007" @default.
- W4254243312 hasPublicationYear "2013" @default.
- W4254243312 type Work @default.
- W4254243312 citedByCount "0" @default.
- W4254243312 crossrefType "journal-article" @default.
- W4254243312 hasAuthorship W4254243312A5006973363 @default.
- W4254243312 hasAuthorship W4254243312A5048088473 @default.
- W4254243312 hasAuthorship W4254243312A5073540033 @default.
- W4254243312 hasConcept C105795698 @default.
- W4254243312 hasConcept C12554922 @default.
- W4254243312 hasConcept C144745244 @default.
- W4254243312 hasConcept C164126121 @default.
- W4254243312 hasConcept C178790620 @default.
- W4254243312 hasConcept C185592680 @default.
- W4254243312 hasConcept C207464780 @default.
- W4254243312 hasConcept C2779362680 @default.
- W4254243312 hasConcept C32909587 @default.
- W4254243312 hasConcept C33923547 @default.
- W4254243312 hasConcept C56173144 @default.
- W4254243312 hasConcept C71240020 @default.
- W4254243312 hasConcept C83743174 @default.
- W4254243312 hasConcept C86803240 @default.
- W4254243312 hasConceptScore W4254243312C105795698 @default.
- W4254243312 hasConceptScore W4254243312C12554922 @default.
- W4254243312 hasConceptScore W4254243312C144745244 @default.
- W4254243312 hasConceptScore W4254243312C164126121 @default.
- W4254243312 hasConceptScore W4254243312C178790620 @default.
- W4254243312 hasConceptScore W4254243312C185592680 @default.
- W4254243312 hasConceptScore W4254243312C207464780 @default.
- W4254243312 hasConceptScore W4254243312C2779362680 @default.
- W4254243312 hasConceptScore W4254243312C32909587 @default.
- W4254243312 hasConceptScore W4254243312C33923547 @default.
- W4254243312 hasConceptScore W4254243312C56173144 @default.
- W4254243312 hasConceptScore W4254243312C71240020 @default.
- W4254243312 hasConceptScore W4254243312C83743174 @default.
- W4254243312 hasConceptScore W4254243312C86803240 @default.
- W4254243312 hasIssue "1" @default.
- W4254243312 hasLocation W42542433121 @default.
- W4254243312 hasOpenAccess W4254243312 @default.
- W4254243312 hasPrimaryLocation W42542433121 @default.
- W4254243312 hasRelatedWork W1968138630 @default.
- W4254243312 hasRelatedWork W1972683655 @default.
- W4254243312 hasRelatedWork W1974721316 @default.
- W4254243312 hasRelatedWork W2045103635 @default.
- W4254243312 hasRelatedWork W2065054822 @default.
- W4254243312 hasRelatedWork W2070354471 @default.
- W4254243312 hasRelatedWork W2074361719 @default.
- W4254243312 hasRelatedWork W2417650495 @default.
- W4254243312 hasRelatedWork W2588652753 @default.
- W4254243312 hasRelatedWork W4254243312 @default.
- W4254243312 hasVolume "10" @default.
- W4254243312 isParatext "false" @default.
- W4254243312 isRetracted "false" @default.
- W4254243312 workType "article" @default.