WEKO3
アイテム
{"_buckets": {"deposit": "fd4d35d3-526d-43a4-ad7a-0819705c298b"}, "_deposit": {"id": "55749", "owners": [], "pid": {"revision_id": 0, "type": "depid", "value": "55749"}, "status": "published"}, "_oai": {"id": "oai:tsukuba.repo.nii.ac.jp:00055749", "sets": ["293", "8056"]}, "item_5_biblio_info_6": {"attribute_name": "書誌情報", "attribute_value_mlt": [{"bibliographicIssueDates": {"bibliographicIssueDate": "2020-03", "bibliographicIssueDateType": "Issued"}, "bibliographicIssueNumber": "1", "bibliographicPageStart": "2", "bibliographicVolumeNumber": "88", "bibliographic_titles": [{}, {"bibliographic_title": "Scientia pharmaceutica", "bibliographic_titleLang": "en"}]}]}, "item_5_description_4": {"attribute_name": "抄録", "attribute_value_mlt": [{"subitem_description": "Dengue infection is caused by a mosquito-borne virus, particularly in children, which may even cause death. No effective prevention or therapeutic agents to cure this disease are available up to now. The dengue viral envelope (E) protein was discovered to be a promising target for inhibition in several steps of viral infection. Structure-based virtual screening has become an important technique to identify first hits in a drug screening process, as it is possible to reduce the number of compounds to be assayed, allowing to save resources. In the present study, pharmacophore models were generated using the common hits approach (CHA), starting from trajectories obtained from molecular dynamics (MD) simulations of the E protein complexed with the active inhibitor, flavanone (FN5Y). Subsequently, compounds presented in various drug databases were screened using the LigandScout 4.2 program. The obtained hits were analyzed in more detail by molecular docking, followed by extensive MD simulations of the complexes. The highest-ranked compound from this procedure was then synthesized and tested on its inhibitory efficiency by experimental assays.", "subitem_description_type": "Abstract"}]}, "item_5_publisher_27": {"attribute_name": "出版者", "attribute_value_mlt": [{"subitem_publisher": "MDPI"}]}, "item_5_relation_11": {"attribute_name": "DOI", "attribute_value_mlt": [{"subitem_relation_type_id": {"subitem_relation_type_id_text": "10.3390/scipharm88010002", "subitem_relation_type_select": "DOI"}}]}, "item_5_rights_12": {"attribute_name": "権利", "attribute_value_mlt": [{"subitem_rights": "© 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/)."}]}, "item_5_select_15": {"attribute_name": "著者版フラグ", "attribute_value_mlt": [{"subitem_select_item": "publisher"}]}, "item_5_source_id_7": {"attribute_name": "ISSN", "attribute_value_mlt": [{"subitem_source_identifier": "2218-0532", "subitem_source_identifier_type": "ISSN"}]}, "item_creator": {"attribute_name": "著者", "attribute_type": "creator", "attribute_value_mlt": [{"creatorNames": [{"creatorName": "重田, 育照"}, {"creatorName": "シゲタ, ヤステル", "creatorNameLang": "ja-Kana"}, {"creatorName": "SHIGETA, Yasuteru", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "50", "nameIdentifierScheme": "WEKO"}, {"nameIdentifier": "80376483", "nameIdentifierScheme": "e-Rad", "nameIdentifierURI": "https://nrid.nii.ac.jp/ja/nrid/1000080376483"}, {"nameIdentifier": "0000000539", "nameIdentifierScheme": "筑波大学研究者総覧", "nameIdentifierURI": "http://trios.tsukuba.ac.jp/researcher/0000000539"}]}, {"creatorNames": [{"creatorName": "Hengphasatporn, Kowit", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "221797", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Garon, Arthur", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "221798", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Wolschann, Peter", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "221799", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Langer, Thierry", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "221800", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Huynh, Thao N.T.", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "221801", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Chavasiri, Warinthorn", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "221802", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Saelee, Thanaphon", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "221803", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Boonyasuppayakorn, Siwaporn", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "221804", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Rungrotmongkol, Thanyada", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "221805", "nameIdentifierScheme": "WEKO"}]}]}, "item_files": {"attribute_name": "ファイル情報", "attribute_type": "file", "attribute_value_mlt": [{"accessrole": "open_date", "date": [{"dateType": "Available", "dateValue": "2020-09-03"}], "displaytype": "detail", "download_preview_message": "", "file_order": 0, "filename": "SP_88-1.pdf", "filesize": [{"value": "3.3 MB"}], "format": "application/pdf", "future_date_message": "", "is_thumbnail": false, "licensetype": "license_6", "mimetype": "application/pdf", "size": 3300000.0, "url": {"label": "SP_88-1", "url": "https://tsukuba.repo.nii.ac.jp/record/55749/files/SP_88-1.pdf"}, "version_id": "f8457abc-c2d9-4087-b489-57d422710830"}]}, "item_language": {"attribute_name": "言語", "attribute_value_mlt": [{"subitem_language": "eng"}]}, "item_resource_type": {"attribute_name": "資源タイプ", "attribute_value_mlt": [{"resourcetype": "journal article", "resourceuri": "http://purl.org/coar/resource_type/c_6501"}]}, "item_title": "Multiple Virtual Screening Strategies for the Discovery of Novel Compounds Active Against Dengue Virus: A Hit Identification Study", "item_titles": {"attribute_name": "タイトル", "attribute_value_mlt": [{"subitem_title": "Multiple Virtual Screening Strategies for the Discovery of Novel Compounds Active Against Dengue Virus: A Hit Identification Study", "subitem_title_language": "en"}]}, "item_type_id": "5", "owner": "1", "path": ["293", "8056"], "permalink_uri": "http://hdl.handle.net/2241/00161153", "pubdate": {"attribute_name": "公開日", "attribute_value": "2020-09-03"}, "publish_date": "2020-09-03", "publish_status": "0", "recid": "55749", "relation": {}, "relation_version_is_last": true, "title": ["Multiple Virtual Screening Strategies for the Discovery of Novel Compounds Active Against Dengue Virus: A Hit Identification Study"], "weko_shared_id": 5}
Multiple Virtual Screening Strategies for the Discovery of Novel Compounds Active Against Dengue Virus: A Hit Identification Study
http://hdl.handle.net/2241/00161153
http://hdl.handle.net/2241/00161153a1bfb757-95b0-4df9-8531-f4e7ce9dbd30
名前 / ファイル | ライセンス | アクション |
---|---|---|
SP_88-1 (3.3 MB)
|
Item type | Journal Article(1) | |||||
---|---|---|---|---|---|---|
公開日 | 2020-09-03 | |||||
タイトル | ||||||
言語 | en | |||||
タイトル | Multiple Virtual Screening Strategies for the Discovery of Novel Compounds Active Against Dengue Virus: A Hit Identification Study | |||||
言語 | ||||||
言語 | eng | |||||
資源タイプ | ||||||
資源 | http://purl.org/coar/resource_type/c_6501 | |||||
タイプ | journal article | |||||
著者 |
重田, 育照
× 重田, 育照× Hengphasatporn, Kowit× Garon, Arthur× Wolschann, Peter× Langer, Thierry× Huynh, Thao N.T.× Chavasiri, Warinthorn× Saelee, Thanaphon× Boonyasuppayakorn, Siwaporn× Rungrotmongkol, Thanyada |
|||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | Dengue infection is caused by a mosquito-borne virus, particularly in children, which may even cause death. No effective prevention or therapeutic agents to cure this disease are available up to now. The dengue viral envelope (E) protein was discovered to be a promising target for inhibition in several steps of viral infection. Structure-based virtual screening has become an important technique to identify first hits in a drug screening process, as it is possible to reduce the number of compounds to be assayed, allowing to save resources. In the present study, pharmacophore models were generated using the common hits approach (CHA), starting from trajectories obtained from molecular dynamics (MD) simulations of the E protein complexed with the active inhibitor, flavanone (FN5Y). Subsequently, compounds presented in various drug databases were screened using the LigandScout 4.2 program. The obtained hits were analyzed in more detail by molecular docking, followed by extensive MD simulations of the complexes. The highest-ranked compound from this procedure was then synthesized and tested on its inhibitory efficiency by experimental assays. | |||||
書誌情報 |
en : Scientia pharmaceutica 巻 88, 号 1, p. 2, 発行日 2020-03 |
|||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 2218-0532 | |||||
DOI | ||||||
識別子タイプ | DOI | |||||
関連識別子 | 10.3390/scipharm88010002 | |||||
権利 | ||||||
権利情報 | © 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). | |||||
著者版フラグ | ||||||
値 | publisher | |||||
出版者 | ||||||
出版者 | MDPI |