{"updated":"2025-01-21T13:18:22.078801+00:00","metadata":{"_oai":{"id":"oai:ipsj.ixsq.nii.ac.jp:00096388","sets":["1164:2735:7088:7327"]},"path":["7327"],"owner":"11","recid":"96388","title":["FMO法を用いた抗トリパノソーマ候補薬と標的蛋白質間の相互作用解析"],"pubdate":{"attribute_name":"公開日","attribute_value":"2013-12-04"},"_buckets":{"deposit":"98039416-83b6-4fd4-b6b8-ddc2620c6061"},"_deposit":{"id":"96388","pid":{"type":"depid","value":"96388","revision_id":0},"owners":[11],"status":"published","created_by":11},"item_title":"FMO法を用いた抗トリパノソーマ候補薬と標的蛋白質間の相互作用解析","author_link":["0","0"],"item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"FMO法を用いた抗トリパノソーマ候補薬と標的蛋白質間の相互作用解析"},{"subitem_title":"Protein-ligand interaction energy analysis between anti-trypanosome drug candidate and target protein using fragment molecular orbital","subitem_title_language":"en"}]},"item_type_id":"4","publish_date":"2013-12-04","item_4_text_3":{"attribute_name":"著者所属","attribute_value_mlt":[{"subitem_text_value":"東京工業大学学術国際情報センター"},{"subitem_text_value":"東京工業大学情報工学科"},{"subitem_text_value":"アステラス製薬株式会社研究本部化学研究所"},{"subitem_text_value":"アステラス製薬株式会社研究本部化学研究所"},{"subitem_text_value":"東京工業大学学術国際情報センター／アステラス製薬株式会社研究本部化学研究所"},{"subitem_text_value":"東京大学大学院薬学系研究科"},{"subitem_text_value":"京都工芸繊維大学理学系研究科"},{"subitem_text_value":"東京大学大学院医学部医学系研究科"},{"subitem_text_value":"東京大学大学院医学部医学系研究科"},{"subitem_text_value":"東京大学大学院医学部医学系研究科"},{"subitem_text_value":"東京工業大学学術国際情報センター／東京工業大学情報工学科"}]},"item_4_text_4":{"attribute_name":"著者所属(英)","attribute_value_mlt":[{"subitem_text_value":"Global Scientific Information and Computing Center, Tokyo Institute of Technology","subitem_text_language":"en"},{"subitem_text_value":"Department of Computer Science, Tokyo Institute of Technology","subitem_text_language":"en"},{"subitem_text_value":"Chemistry Research Labs, Drug Discovery Research, Astellas Pharma Inc","subitem_text_language":"en"},{"subitem_text_value":"Chemistry Research Labs, Drug Discovery Research, Astellas Pharma Inc","subitem_text_language":"en"},{"subitem_text_value":"Global Scientific Information and Computing Center, Tokyo Institute of Technology / Chemistry Research Labs, Drug Discovery Research, Astellas Pharma Inc","subitem_text_language":"en"},{"subitem_text_value":"Graduate School of Pharmaceutical Sciences, The University of Tokyo","subitem_text_language":"en"},{"subitem_text_value":"Graduate School of Science and Technology, Kyoto Institute of Technology","subitem_text_language":"en"},{"subitem_text_value":"Graduate School of Medicine, The University of Tokyo","subitem_text_language":"en"},{"subitem_text_value":"Graduate School of Medicine, The University of Tokyo","subitem_text_language":"en"},{"subitem_text_value":"Graduate School of Medicine, The University of Tokyo","subitem_text_language":"en"},{"subitem_text_value":"Global Scientific Information and Computing Center, Tokyo Institute of Technology / Department of Computer Science, Tokyo Institute of Technology","subitem_text_language":"en"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"jpn"}]},"item_publisher":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"情報処理学会","subitem_publisher_language":"ja"}]},"publish_status":"0","weko_shared_id":-1,"item_file_price":{"attribute_name":"Billing file","attribute_type":"file","attribute_value_mlt":[{"url":{"url":"https://ipsj.ixsq.nii.ac.jp/record/96388/files/IPSJ-MPS13096005.pdf"},"date":[{"dateType":"Available","dateValue":"2015-12-04"}],"format":"application/pdf","billing":["billing_file"],"filename":"IPSJ-MPS13096005.pdf","filesize":[{"value":"1.3 MB"}],"mimetype":"application/pdf","priceinfo":[{"tax":["include_tax"],"price":"660","billingrole":"5"},{"tax":["include_tax"],"price":"330","billingrole":"6"},{"tax":["include_tax"],"price":"0","billingrole":"17"},{"tax":["include_tax"],"price":"0","billingrole":"44"}],"accessrole":"open_date","version_id":"04396b82-c52c-49b0-9a8c-e47453485557","displaytype":"detail","licensetype":"license_note","license_note":"Copyright (c) 2013 by the Information Processing Society of Japan"}]},"item_4_creator_5":{"attribute_name":"著者名","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"吉野, 龍ノ介"},{"creatorName":"安尾, 信明"},{"creatorName":"萩原, 陽介"},{"creatorName":"大野, 一樹"},{"creatorName":"折田, 正弥"},{"creatorName":"井上, 将行"},{"creatorName":"原田, 繁春"},{"creatorName":"本間, 光貴"},{"creatorName":"稲岡ダニエル, 健"},{"creatorName":"北, 潔"},{"creatorName":"関嶋, 政和"}],"nameIdentifiers":[{}]}]},"item_4_creator_6":{"attribute_name":"著者名(英)","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Ryunosuke, Yoshino","creatorNameLang":"en"},{"creatorName":"Nobuaki, Yasuo","creatorNameLang":"en"},{"creatorName":"Yohsuke, Hagiwara","creatorNameLang":"en"},{"creatorName":"Kazuki, Ohno","creatorNameLang":"en"},{"creatorName":"Masaya, Orita","creatorNameLang":"en"},{"creatorName":"Masayuki, Inoue","creatorNameLang":"en"},{"creatorName":"Shigeharu, Harada","creatorNameLang":"en"},{"creatorName":"Teruki, Honma","creatorNameLang":"en"},{"creatorName":"Daniel, KenInaoka","creatorNameLang":"en"},{"creatorName":"Kiyoshi, Kita","creatorNameLang":"en"},{"creatorName":"Masakazu, Sekijima","creatorNameLang":"en"}],"nameIdentifiers":[{}]}]},"item_4_source_id_9":{"attribute_name":"書誌レコードID","attribute_value_mlt":[{"subitem_source_identifier":"AN10505667","subitem_source_identifier_type":"NCID"}]},"item_4_textarea_12":{"attribute_name":"Notice","attribute_value_mlt":[{"subitem_textarea_value":"SIG Technical Reports are nonrefereed and hence may later appear in any journals, conferences, symposia, etc."}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourceuri":"http://purl.org/coar/resource_type/c_18gh","resourcetype":"technical report"}]},"item_4_description_7":{"attribute_name":"論文抄録","attribute_value_mlt":[{"subitem_description":"トリパノソーマの寄生が原因であるシャーガス病は，顧みられない熱帯病の一つとして知られている．我々は，トリパノソーマに対する有効な治療薬の開発のため，核酸の構成に重要なピリミジンを合成するジヒドロオロト酸脱水素酵素を標的とした阻害剤の研究を行い，X 線構造解析によってこれらの阻害剤と標的蛋白質の複合体構造を明かにした．しかしながら，阻害機構を解明するためには阻害剤と蛋白質間の詳細な相互作用エネルギーを解析する必要がある．そこで本研究では，阻害剤と標的蛋白質のアミノ酸残基間の相互作用エネルギーをフラグメント分子軌道法を用いて解析した．その結果，リシンやアスパラギンとの水素結合が重要であることが明かになった．","subitem_description_type":"Other"}]},"item_4_description_8":{"attribute_name":"論文抄録(英)","attribute_value_mlt":[{"subitem_description":"Chagas' disease caused by Trypanosoma cruzi is known as neglected tropical diseases (NTD's). To develop effective anti-Trypanosome drug, we remarked dihydroorotate dehydrogenase which assumed synthesis of orotic acid and studied inhibitor of the enzyme. Although X-ray structure of target protein with inhibitor is clarified, important protein-ligand interaction is not determined for elucidation of inhibition mechanism. Then, in this research, we analyzed interaction energy between target proteins and inhibitors using fragment molecular orbital method. As a result, it was revealed that hydrogen bonding with Lys and Asn was important. It is expected that these results are useful for anti-Trypanosome drug design.","subitem_description_type":"Other"}]},"item_4_biblio_info_10":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicPageEnd":"7","bibliographic_titles":[{"bibliographic_title":"研究報告数理モデル化と問題解決（MPS）"}],"bibliographicPageStart":"1","bibliographicIssueDates":{"bibliographicIssueDate":"2013-12-04","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"5","bibliographicVolumeNumber":"2013-MPS-96"}]},"relation_version_is_last":true,"weko_creator_id":"11"},"created":"2025-01-18T23:43:15.159173+00:00","id":96388,"links":{}}