In silico analysis for factors affecting anti-malarial penetration into red blood cells
© 2020 The Author(s). Background: Malaria is a parasitic disease that produces significant infection in red blood cells. The objective of this study is to investigate the relationships between factors affecting the penetration of currently available anti-malarials into red blood cells. Methods: Fift...
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th-mahidol.579632020-08-25T17:35:21Z In silico analysis for factors affecting anti-malarial penetration into red blood cells Natapol Pornputtapong Bovornpat Suriyapakorn Anchisa Satayamapakorn Kanidsorn Larpadisorn Pariyachut Janviriyakul Phisit Khemawoot Chulalongkorn University Mahidol University Immunology and Microbiology Medicine © 2020 The Author(s). Background: Malaria is a parasitic disease that produces significant infection in red blood cells. The objective of this study is to investigate the relationships between factors affecting the penetration of currently available anti-malarials into red blood cells. Methods: Fifteen anti-malarial drugs listed in the third edition of the World Health Organization malaria treatment guidelines were enrolled in the study. Relationship analysis began with the prioritization of the physicochemical properties of the anti-malarials to create a multivariate linear regression model that correlates the red blood cell penetration. Results: It was found that protein binding was significantly correlated with red blood cell penetration, with a negative coefficient. The next step was repeated analysis to find molecular descriptors that influence protein binding. The coefficients of the number of rotating bonds and the number of aliphatic hydrocarbons are negative, as opposed to the positive coefficients of the number of hydrogen bonds and the number of aromatic hydrocarbons. The p-value was less than 0.05. Conclusions: Anti-malarials with a small number of hydrogen bonds and aromatic hydrocarbons, together with a high number of rotatable bonds and aliphatic hydrocarbons, may have a higher tendency to penetrate the red blood cells. 2020-08-25T10:05:19Z 2020-08-25T10:05:19Z 2020-06-23 Article Malaria Journal. Vol.19, No.1 (2020) 10.1186/s12936-020-03280-y 14752875 2-s2.0-85087040056 https://repository.li.mahidol.ac.th/handle/123456789/57963 Mahidol University SCOPUS https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85087040056&origin=inward |
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Immunology and Microbiology Medicine Natapol Pornputtapong Bovornpat Suriyapakorn Anchisa Satayamapakorn Kanidsorn Larpadisorn Pariyachut Janviriyakul Phisit Khemawoot In silico analysis for factors affecting anti-malarial penetration into red blood cells |
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© 2020 The Author(s). Background: Malaria is a parasitic disease that produces significant infection in red blood cells. The objective of this study is to investigate the relationships between factors affecting the penetration of currently available anti-malarials into red blood cells. Methods: Fifteen anti-malarial drugs listed in the third edition of the World Health Organization malaria treatment guidelines were enrolled in the study. Relationship analysis began with the prioritization of the physicochemical properties of the anti-malarials to create a multivariate linear regression model that correlates the red blood cell penetration. Results: It was found that protein binding was significantly correlated with red blood cell penetration, with a negative coefficient. The next step was repeated analysis to find molecular descriptors that influence protein binding. The coefficients of the number of rotating bonds and the number of aliphatic hydrocarbons are negative, as opposed to the positive coefficients of the number of hydrogen bonds and the number of aromatic hydrocarbons. The p-value was less than 0.05. Conclusions: Anti-malarials with a small number of hydrogen bonds and aromatic hydrocarbons, together with a high number of rotatable bonds and aliphatic hydrocarbons, may have a higher tendency to penetrate the red blood cells. |
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Chulalongkorn University |
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Chulalongkorn University Natapol Pornputtapong Bovornpat Suriyapakorn Anchisa Satayamapakorn Kanidsorn Larpadisorn Pariyachut Janviriyakul Phisit Khemawoot |
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Natapol Pornputtapong Bovornpat Suriyapakorn Anchisa Satayamapakorn Kanidsorn Larpadisorn Pariyachut Janviriyakul Phisit Khemawoot |
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Natapol Pornputtapong |
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In silico analysis for factors affecting anti-malarial penetration into red blood cells |
title_short |
In silico analysis for factors affecting anti-malarial penetration into red blood cells |
title_full |
In silico analysis for factors affecting anti-malarial penetration into red blood cells |
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In silico analysis for factors affecting anti-malarial penetration into red blood cells |
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In silico analysis for factors affecting anti-malarial penetration into red blood cells |
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in silico analysis for factors affecting anti-malarial penetration into red blood cells |
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2020 |
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https://repository.li.mahidol.ac.th/handle/123456789/57963 |
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