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High-Throughput Screening and Prediction Model Building for Novel Hemozoin Inhibitors Using Physicochemical Properties
http://hdl.handle.net/10069/37444
http://hdl.handle.net/10069/3744436cc5bc2-59cc-4cb6-a94a-3c396fab155d
名前 / ファイル | ライセンス | アクション |
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AAC61_1607-16.pdf (3.1 MB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2017-09-01 | |||||
タイトル | ||||||
タイトル | High-Throughput Screening and Prediction Model Building for Novel Hemozoin Inhibitors Using Physicochemical Properties | |||||
言語 | ||||||
言語 | eng | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Antimalarial | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Compounds | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Hematin | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Heme | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Hemozoin | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | HTS | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | In silico model | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Physical properties | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Screening | |||||
資源タイプ | ||||||
資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
資源タイプ | journal article | |||||
著者 |
Huy, Nguyen Tien
× Huy, Nguyen Tien× Chi, Pham Lan× Nagai, Jun× Dang, Tran Ngoc× Mbanefo, Evaristus Chibunna× Ahmed, Ali Mahmoud× Long, Nguyen Phuoc× Thoa, Le Thi Bich× Hung, Le Phi× Afaf, Titouna× Kamei, Kaeko× Ueda, Hiroshi× Hirayama, Kenji |
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抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | It is essential to continue the search for novel antimalarial drugs due to the current spread of resistance against artemisinin by Plasmodium falciparum parasites. In this study, we developed in silico models to predict hemozoin inhibitors as a potential first-step screening for novel antimalarials. An in vitro colorimetric highthroughput screening assay of hemozoin formation was used to identify hemozoin inhibitors from 9,600 structurally diverse compounds. The physicochemical properties of positive hits and randomly selected compounds were extracted from the ChemSpider database; they were used for developing prediction models to predict hemozoin inhibitors using two different approaches, i.e., traditional multivariate logistic regression and Bayesian model averaging. Our results showed that a total of 224 positive-hit compounds exhibited the ability to inhibit hemozoin formation, with 50% inhibitory concentrations (IC50s) ranging from 3.1 μM to 199.5 μM. The best model according to traditional multivariate logistic regression included the three variables octanol-water partition coefficient, number of hydrogen bond donors, and number of atoms of hydrogen, while the best model according to Bayesian model averaging included the three variables octanol-water partition coefficient, number of hydrogen bond donors, and index of refraction. Both models had a good discriminatory power, with area under the curve values of 0.736 and 0.781 for the traditional multivariate model and Bayesian model averaging, respectively. In conclusion, the prediction models can be a new, useful, and cost-effective approach for the first screen of hemozoin inhibition-based antimalarial drug discovery. | |||||
書誌情報 |
Antimicrobial Agents and Chemotherapy 巻 61, 号 2, p. e01607-16, 発行日 2017-02 |
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出版者 | ||||||
出版者 | American Society for Microbiology | |||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 00664804 | |||||
EISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 10986596 | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | 10.1128/AAC.01607-16 | |||||
権利 | ||||||
権利情報 | c 2017 American Society for Microbiology. | |||||
著者版フラグ | ||||||
出版タイプ | AM | |||||
出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||
引用 | ||||||
内容記述タイプ | Other | |||||
内容記述 | Antimicrobial Agents and Chemotherapy, 61, 2, e01607-16; 2017 |