{"created":"2023-05-15T16:49:23.759702+00:00","id":26833,"links":{},"metadata":{"_buckets":{"deposit":"898c8d60-f5a5-453a-a9c4-405feecb16fe"},"_deposit":{"created_by":6,"id":"26833","owners":[6],"pid":{"revision_id":0,"type":"depid","value":"26833"},"status":"published"},"_oai":{"id":"oai:nagasaki-u.repo.nii.ac.jp:00026833","sets":["12:13"]},"author_link":["118929","118927","118926","118928","118935","118936","118930","118924","118931","118933","118937","118934","118923","118932","118925","118938"],"item_2_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2021-06-11","bibliographicIssueDateType":"Issued"},"bibliographicPageStart":"art. no. 264","bibliographicVolumeNumber":"20","bibliographic_titles":[{"bibliographic_title":"Malaria Journal"}]}]},"item_2_description_4":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"Background: Emergence of cross-resistance to current anti-malarial drugs has led to an urgent need for identification of potential compounds with novel modes of action and anti-malarial activity against the resistant strains. One of the most promising therapeutic targets of anti-malarial agents related to food vacuole of malaria parasite is haemozoin, a product formed by the parasite through haemoglobin degradation.\nMethods: With this in mind, this study developed two-dimensional-quantitative structure–activity relationships (QSAR) models of a series of 21 haemozoin inhibitors to explore the useful physicochemical parameters of the active compounds for estimation of anti-malarial activities. The 2D-QSAR model with good statistical quality using partial least square method was generated after removing the outliers.\nResults: Five two-dimensional descriptors of the training set were selected: atom count (a_ICM); adjacency and distance matrix descriptor (GCUT_SLOGP_2: the third GCUT descriptor using atomic contribution to logP); average total charge sum (h_pavgQ) in pKa prediction (pH = 7); a very low negative partial charge, including aromatic carbons which have a heteroatom-substitution in “ortho” position (PEOE_VSA-0) and molecular descriptor (rsynth: estimating the synthesizability of molecules as the fraction of heavy atoms that can be traced back to starting material fragments resulting from retrosynthetic rules), respectively. The model suggests that the anti-malarial activity of haemozoin inhibitors increases with molecules that have higher average total charge sum in pKa prediction (pH = 7). QSAR model also highlights that the descriptor using atomic contribution to logP or the distance matrix descriptor (GCUT_SLOGP_2), and structural component of the molecules, including topological descriptors does make for better anti-malarial activity.\nConclusions: The model is capable of predicting the anti-malarial activities of anti-haemozoin compounds. In addition, the selected molecular descriptors in this QSAR model are helpful in designing more efficient compounds against the P. falciparum 3D7A strain.","subitem_description_type":"Abstract"}]},"item_2_description_63":{"attribute_name":"引用","attribute_value_mlt":[{"subitem_description":"Malaria Journal, 20, art. no. 264; 2021","subitem_description_type":"Other"}]},"item_2_publisher_33":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"BioMed Central Ltd"}]},"item_2_relation_12":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type":"isIdenticalTo","subitem_relation_type_id":{"subitem_relation_type_id_text":"10.1186/s12936-021-03775-2","subitem_relation_type_select":"DOI"}}]},"item_2_rights_13":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"© The Author(s) 2021. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http:// creat iveco mmons. org/ licen ses/ by/4. 0/. The Creative Commons Public Domain Dedication waiver (http:// creat iveco mmons. org/ publi cdoma in/ zero/1. 0/) applies to the data made available in this article, unless otherwise stated in a credit line to the data."}]},"item_2_source_id_7":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"1475-2875","subitem_source_identifier_type":"ISSN"}]},"item_2_version_type_16":{"attribute_name":"著者版フラグ","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":"Nguyen, Phuong Thuy Viet"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Van Dat, Truong"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Mizukami, Shusaku"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Nguyen, Duy Le Hoang"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Mosaddeque, Farhana"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Kim, Son Ngoc"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Nguyen, Duy Hoang Bao"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Đinh, Oanh Thi"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Vo, Tu Linh"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Nguyen, Giang Le Tra"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Quoc Duong, Cuong"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Mizuta, Satoshi"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Tam, Dao Ngoc Hien"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Truong, M. Phuong"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Huy, Nguyen Tien"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Hirayama, Kenji"}],"nameIdentifiers":[{}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2021-11-05"}],"displaytype":"detail","filename":"MalariaJ20_264.pdf","filesize":[{"value":"1.4 MB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"MalariaJ20_264.pdf","url":"https://nagasaki-u.repo.nii.ac.jp/record/26833/files/MalariaJ20_264.pdf"},"version_id":"a1f9e2c0-6f6a-47af-8e1f-9d9c0dfed342"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"Antimalarial","subitem_subject_scheme":"Other"},{"subitem_subject":"Anti-haemozoin","subitem_subject_scheme":"Other"},{"subitem_subject":"In silico","subitem_subject_scheme":"Other"},{"subitem_subject":"Quantitative structure–activity relationship","subitem_subject_scheme":"Other"},{"subitem_subject":"QSAR","subitem_subject_scheme":"Other"}]},"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":"2D-quantitative structure–activity relationships model using PLS method for anti-malarial activities of anti-haemozoin compounds","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"2D-quantitative structure–activity relationships model using PLS method for anti-malarial activities of anti-haemozoin compounds"}]},"item_type_id":"2","owner":"6","path":["13"],"pubdate":{"attribute_name":"公開日","attribute_value":"2021-11-05"},"publish_date":"2021-11-05","publish_status":"0","recid":"26833","relation_version_is_last":true,"title":["2D-quantitative structure–activity relationships model using PLS method for anti-malarial activities of anti-haemozoin compounds"],"weko_creator_id":"6","weko_shared_id":-1},"updated":"2023-05-15T20:10:08.891558+00:00"}