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Title: | Dự đoán hoạt tính kháng hemozoin của các chất từ thư viện VICB và MMV Malaria Box bằng phương pháp in silico |
Authors: | Kim, Ngọc Sơn Trương, Văn Đạt Nguyễn, Tiến Huy Nguyễn, Thụy Việt Phương |
Keywords: | Anti-hemozoin In silico 2D-QSAR Antimalarial |
Issue Date: | 2018 |
Series/Report no.: | Tạp chí Dược học;Số 511 .- Tr.15-18 |
Abstract: | With regard that in development of new mechanisms or novel anti-malarial compounds to control antimalarial drug resistance and eliminate malaria, hemozoin formed by hemoglobin degradation of Plasmodium falciparum as the unique heme detoxification pathway, is known as a novel potential target for antimalarial drug discovery,... this study was aimed to predict anti-hemozoin activity from the VICB library and the MMV Malaria Box using in silico approach. A total 75 compounds from VICB library and the MMV Malaria Box as hemozoin inhibitors were collected for building a 2D-QSAR model using partial least square algorithm in MOE package. This 2D-QSAR model was successful built with the predictive parameters R² = 0.79, and RMSE - 0.1. Subsequently the model was applied to predict anti-hemozoin activity for 18560 compounds from Traditional Chinese medicine database after selecting through Lipinski 5 rules. As predictive results, 3233 compounds showed having the IC₅₀ ≤ 10 µM, and the terpenoid compounds potential antimalarial agents. These results might be useful for designing new hemozoin inhibitors in development of new antimalarial drugs. |
URI: | https://dspace.ctu.edu.vn/jspui/handle/123456789/54689 |
ISSN: | 0866-7861 |
Appears in Collections: | Dược học |
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