Identifying repurposed drugs as potential inhibitors of Apolipoprotein E: A bioinformatics approach to target complex diseases associated with lipid metabolism and neurodegeneration
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Furkan, Mohammad | - |
dc.contributor.author | Khan, Mohd Shahnawaz | - |
dc.contributor.author | Shahwan, Moyad | - |
dc.contributor.author | Hassan, Nageeb | - |
dc.contributor.author | Yadav, Dharmendra Kumar | - |
dc.contributor.author | Anwar, Saleha | - |
dc.contributor.author | Khan, Rizwan Hasan | - |
dc.contributor.author | Shamsi, Anas | - |
dc.date.accessioned | 2024-03-15T12:00:24Z | - |
dc.date.available | 2024-03-15T12:00:24Z | - |
dc.date.issued | 2024-02 | - |
dc.identifier.issn | 0141-8130 | - |
dc.identifier.issn | 1879-0003 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/gachon/handle/2020.sw.gachon/90700 | - |
dc.description.abstract | Apolipoprotein E (ApoE), a pivotal contributor to lipid metabolism and neurodegenerative disorders, emerges as an attractive target for therapeutic intervention. Within this study, we deployed an integrated in-silico strategy, harnessing structure-based virtual screening, to identify potential compounds from DrugBank database. Employing molecular docking, we unveil initial hits by evaluating their binding efficiency with ApoE. This first tier of screening narrows our focus to compounds that exhibit a strong propensity to bind with ApoE. Further, a detailed interaction analysis was carried out to explore the binding patterns of the selected hits towards the ApoE binding site. The selected compounds were then evaluated for the biological properties in PASS analysis, which showed anti-neurodegenerative properties. Building upon this foundation, we delve deeper, employing all-atom molecular dynamics (MD) simulations extending over an extensive 500 ns. In particular, Ergotamine and Dihydroergocristine emerge as noteworthy candidates, binding to ApoE in a competitive mode. This intriguing binding behavior positions these compounds as potential candidates warranting further analysis in the pursuit of novel therapeutics targeting complex diseases associated with lipid metabolism and neurodegeneration. This approach holds the promise of catalyzing advancements in therapeutic intervention for complex disorders, thereby reporting a meaningful pace towards improved healthcare outcomes. | - |
dc.language | 영어 | - |
dc.language.iso | ENG | - |
dc.publisher | ELSEVIER | - |
dc.title | Identifying repurposed drugs as potential inhibitors of Apolipoprotein E: A bioinformatics approach to target complex diseases associated with lipid metabolism and neurodegeneration | - |
dc.type | Article | - |
dc.identifier.wosid | 001164488000001 | - |
dc.identifier.doi | 10.1016/j.ijbiomac.2023.129167 | - |
dc.identifier.bibliographicCitation | INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES, v.259 | - |
dc.description.isOpenAccess | N | - |
dc.identifier.scopusid | 2-s2.0-85182391227 | - |
dc.citation.title | INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES | - |
dc.citation.volume | 259 | - |
dc.type.docType | Article; Early Access | - |
dc.publisher.location | 네델란드 | - |
dc.subject.keywordAuthor | Apolipoprotein E | - |
dc.subject.keywordAuthor | Drug repurposing | - |
dc.subject.keywordAuthor | Virtual screening | - |
dc.subject.keywordAuthor | Molecular dynamics simulation | - |
dc.subject.keywordAuthor | Computational drug discovery | - |
dc.subject.keywordAuthor | Lipid metabolism | - |
dc.subject.keywordAuthor | Neurodegeneration | - |
dc.relation.journalResearchArea | Biochemistry & Molecular Biology | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Polymer Science | - |
dc.relation.journalWebOfScienceCategory | Biochemistry & Molecular Biology | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Applied | - |
dc.relation.journalWebOfScienceCategory | Polymer Science | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.
1342, Seongnam-daero, Sujeong-gu, Seongnam-si, Gyeonggi-do, Republic of Korea(13120)031-750-5114
COPYRIGHT 2020 Gachon University All Rights Reserved.
Certain data included herein are derived from the © Web of Science of Clarivate Analytics. All rights reserved.
You may not copy or re-distribute this material in whole or in part without the prior written consent of Clarivate Analytics.