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  • Ký hiệu PL/XG: 615
    Nhan đề: Dự đoán hoạt tính kháng Hemozoin của các chất từ thư viện VICB và MMV Malaria Box bằng phương pháp In Silico /
DDC 615
Tác giả CN Kim, Ngọc Sơn
Nhan đề Dự đoán hoạt tính kháng Hemozoin của các chất từ thư viện VICB và MMV Malaria Box bằng phương pháp In Silico / Kim Ngọc Sơn, Trương Văn Đạt, Nguyễn Tiến Huy, Nguyễn Thụy Việt Phương
Tóm tắt 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.
Thuật ngữ chủ đề Nghiên cứu kỹ thuật --Việt Nam
Từ khóa tự do Hemozoin
Từ khóa tự do In Silico
Từ khóa tự do Malaria Box
Tác giả(bs) CN Trương Văn Đạt
Nguồn trích Tạp chí Dược học 2018tr. 15-18 Số: 11
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039|y20191205105907|zthienvan
082 |a615
100 |aKim, Ngọc Sơn
245 |aDự đoán hoạt tính kháng Hemozoin của các chất từ thư viện VICB và MMV Malaria Box bằng phương pháp In Silico / |cKim Ngọc Sơn, Trương Văn Đạt, Nguyễn Tiến Huy, Nguyễn Thụy Việt Phương
520 |aWith 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.
650 |aNghiên cứu kỹ thuật |zViệt Nam
653 |aHemozoin
653 |aIn Silico
653 |aMalaria Box
700 |aTrương Văn Đạt
773 |tTạp chí Dược học |d2018|gtr. 15-18|i11
890|c1|a0|b0|d5
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