Ligand-based pharmacophore modeling and docking studies on vitamin D receptor inhibitors
DC Field | Value | Language |
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dc.contributor.author | Yadav, Dharmendra Kumar | - |
dc.contributor.author | Kumar, Surendra | - |
dc.contributor.author | Teli, Mahesh Kumar | - |
dc.contributor.author | Kim, Mi-Hyun | - |
dc.date.available | 2020-03-03T06:47:28Z | - |
dc.date.created | 2020-02-24 | - |
dc.date.issued | 2020-07 | - |
dc.identifier.issn | 0730-2312 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/17821 | - |
dc.description.abstract | In recent years, pharmacophore modeling and molecular docking approaches have been extensively used to characterize the structural requirements and explore the conformational space of a ligand in the binding pocket of the selected target protein. Herein, we report a pharmacophore modeling and molecular docking of 45 compounds comprising of the indole scaffold as vitamin D receptor (VDR) inhibitors. Based on the selected best hypothesis (DRRRR.61), an atom-based three-dimensional quantitative structure-activity relationships model was developed to rationalize the structural requirement of biological activity modulating components. The developed model predicted the binding affinity for the training set and test set with R-(training)(2) = 0.8869 and R-(test)(2) = 0.8139, respectively. Furthermore, molecular docking and dynamics simulation were performed to understand the underpinning of binding interaction and stability of selected VDR inhibitors in the binding pocket. In conclusion, the results presented here, in the form of functional and structural data, agreed well with the proposed pharmacophores and provide further insights into the development of novel VDR inhibitors with better activity. | - |
dc.language | 영어 | - |
dc.language.iso | en | - |
dc.publisher | WILEY | - |
dc.relation.isPartOf | JOURNAL OF CELLULAR BIOCHEMISTRY | - |
dc.title | Ligand-based pharmacophore modeling and docking studies on vitamin D receptor inhibitors | - |
dc.type | Article | - |
dc.type.rims | ART | - |
dc.description.journalClass | 1 | - |
dc.identifier.wosid | 000505632400001 | - |
dc.identifier.doi | 10.1002/jcb.29640 | - |
dc.identifier.bibliographicCitation | JOURNAL OF CELLULAR BIOCHEMISTRY, v.121, no.7, pp.3570 - 3583 | - |
dc.description.isOpenAccess | N | - |
dc.identifier.scopusid | 2-s2.0-85077850368 | - |
dc.citation.endPage | 3583 | - |
dc.citation.startPage | 3570 | - |
dc.citation.title | JOURNAL OF CELLULAR BIOCHEMISTRY | - |
dc.citation.volume | 121 | - |
dc.citation.number | 7 | - |
dc.contributor.affiliatedAuthor | Yadav, Dharmendra Kumar | - |
dc.contributor.affiliatedAuthor | Kumar, Surendra | - |
dc.contributor.affiliatedAuthor | Teli, Mahesh Kumar | - |
dc.contributor.affiliatedAuthor | Kim, Mi-Hyun | - |
dc.type.docType | Article; Early Access | - |
dc.subject.keywordAuthor | molecular docking | - |
dc.subject.keywordAuthor | molecular dynamics | - |
dc.subject.keywordAuthor | nuclear receptor | - |
dc.subject.keywordAuthor | pharmacophore model | - |
dc.subject.keywordAuthor | vitamin D receptor | - |
dc.subject.keywordPlus | NUCLEAR RECEPTORS | - |
dc.subject.keywordPlus | BINDING DOMAIN | - |
dc.subject.keywordPlus | PROTEIN | - |
dc.subject.keywordPlus | QSAR | - |
dc.subject.keywordPlus | METABOLISM | - |
dc.subject.keywordPlus | PREDICTION | - |
dc.subject.keywordPlus | DISCOVERY | - |
dc.subject.keywordPlus | CALCIUM | - |
dc.relation.journalResearchArea | Biochemistry & Molecular Biology | - |
dc.relation.journalResearchArea | Cell Biology | - |
dc.relation.journalWebOfScienceCategory | Biochemistry & Molecular Biology | - |
dc.relation.journalWebOfScienceCategory | Cell Biology | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
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