{"created":"2025-07-23T06:29:07.325807+00:00","id":2000526,"links":{},"metadata":{"_buckets":{"deposit":"533078a3-042a-47b8-933c-a23e9b3d8054"},"_deposit":{"created_by":20,"id":"2000526","owner":"20","owners":[20],"pid":{"revision_id":0,"type":"depid","value":"2000526"},"status":"published"},"_oai":{"id":"oai:iuhw.repo.nii.ac.jp:02000526","sets":["2:1753238456237"]},"author_link":[],"item_10001_biblio_info_7":{"attribute_name":"bibliographic_information","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2024-09-30","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"2","bibliographicPageEnd":"109","bibliographicPageStart":"102","bibliographicVolumeNumber":"29","bibliographic_titles":[{"bibliographic_title":"国際医療福祉大学学会誌","bibliographic_titleLang":"ja"},{"bibliographic_title":"Journal of the International University of Health and Welfare","bibliographic_titleLang":"en"}]}]},"item_10001_description_6":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"目的：危険ドラッグの使用が社会問題となり法規制が強化される中，未知の化合物の活性を予測するためにインシリコによる活性予測の必要性が高まっている．インシリコ活性予測法としてQSAR法を用いることで，未知の化合物の活性を予測することが可能であることを示す．<br/ >\n方法：フェンタニル系化合物について，QSAR法を用いてQSAR式を作成の上，検証化合物の活性値を予測し，実測値と比較した．<br/ >\n結果：フェンタニル系化合物であるβ-hydroxythiofentanylでは，実測値7.89×10－9（EC50）mol/Lに対して予測値6.72×10－9mol/Lと良好な結果が得られた．<br/ >\n結論：フェンタニル系化合物β-hydroxythiofentanylにおいて，QSAR法によるインシリコ活性予測にて良好なQSAR式が得られた．今後，β-hydroxythiofentanyl以外のフェンタニル系化合物やフェンタニル以外の化学構造を持つ化合物についても検証を行い，指定薬物の指定にQSAR法が活用できるか検討を行う必要がある．","subitem_description_language":"ja","subitem_description_type":"Abstract"},{"subitem_description":"Purpose: The regulation of new psychoactive substances is being tightened, highlighting the need to estimate the bioactivity of unknown compounds. In the present study, we examined the possibility of predicting the bioactivity of unknown compounds using a quantitative structure-activity relationship (QSAR) model.<br/ >\nMethods: The QSAR model was constructed based on the known bioactivities and structures of fentanyl derivatives. We used the effective concentration for activation of the opioid receptor as the experimental value, and the half maximal effective concentration (EC50) of β-hydroxythiofentanyl was predicted.<br/ >\nResults: The known EC50 of β-hydroxythiofentanyl is 7.89×10－9mol/L and the predicted value was 6.72×10－9mol/L, indicating that good results can be obtained using the QSAR model developed in this study.<br/ >\nConclusion: Use of a QSAR model to predict the in silico bioactivity of β-hydroxythiofentanyl, a fentanyl derivative, was successful. Other fentanyl derivatives and new psychoactive substances will be evaluated in future studies.","subitem_description_language":"en","subitem_description_type":"Abstract"}]},"item_10001_identifier_registration":{"attribute_name":"identifier_registration","attribute_value_mlt":[{"subitem_identifier_reg_text":"10.69203/iuhw292.102","subitem_identifier_reg_type":"JaLC"}]},"item_10001_publisher_8":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"国際医療福祉大学学会","subitem_publisher_language":"ja"}]},"item_10001_source_id_11":{"attribute_name":"書誌レコードID（NCID）","attribute_value_mlt":[{"subitem_source_identifier":"AA12537130","subitem_source_identifier_type":"NCID"}]},"item_10001_source_id_9":{"attribute_name":"item_10001_source_id_9","attribute_value_mlt":[{"subitem_source_identifier":"21863652","subitem_source_identifier_type":"PISSN"}]},"item_1691121572803":{"attribute_name":"出版タイプ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"荒井, 裕美子","creatorNameLang":"ja"},{"creatorName":"アライ, ユミコ","creatorNameLang":"ja-Kana"},{"creatorName":"ARAI, Yumiko ","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"湯山, 円晴","creatorNameLang":"ja"},{"creatorName":"ユヤマ, マテル","creatorNameLang":"ja-Kana"},{"creatorName":"YUYAMA, Materu ","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"佐藤, 忠章","creatorNameLang":"ja"},{"creatorName":"サトウ, タダアキ","creatorNameLang":"ja-Kana"},{"creatorName":"SATO, Tadaaki ","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"栗原, 正明","creatorNameLang":"ja"},{"creatorName":"クリハラ, マサアキ","creatorNameLang":"ja-Kana"},{"creatorName":"KURIHARA, Masaaki ","creatorNameLang":"en"}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2025-07-23"}],"displaytype":"simple","filename":"29_2(102-109p).pdf","filesize":[{"value":"712.1 KB"}],"format":"application/pdf","mimetype":"application/pdf","url":{"label":"本文(PDF)","url":"https://iuhw.repo.nii.ac.jp/record/2000526/files/29_2(102-109p).pdf"},"version_id":"a464a128-4e34-4462-8151-cb3bfaed9131"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"危険ドラッグ","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"定量的構造活性相関（QSAR）","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"活性予測","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"フェンタニル系化合物","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"new psychoactive substance","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"quantitative structure‒activity relationship","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"bioactivity prediction","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"fentanylderivative","subitem_subject_language":"en","subitem_subject_scheme":"Other"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"jpn"}]},"item_resource_type":{"attribute_name":"item_resource_type","attribute_value_mlt":[{"resourcetype":"journal article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_title":"QSARによるフェンタニル系化合物のインシリコ活性予測","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"QSARによるフェンタニル系化合物のインシリコ活性予測","subitem_title_language":"ja"},{"subitem_title":"Prediction of fentanyl derivative in silico bioactivity using a quantitative structure–activity relationship model","subitem_title_language":"en"}]},"item_type_id":"10001","owner":"20","path":["1753238456237"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2025-07-23"},"publish_date":"2025-07-23","publish_status":"0","recid":"2000526","relation_version_is_last":true,"title":["QSARによるフェンタニル系化合物のインシリコ活性予測"],"weko_creator_id":"20","weko_shared_id":-1},"updated":"2025-12-08T06:48:57.325678+00:00"}