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A prediction approach for anti-HIV activity of HEPT compounds using random forest technique

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Abstract

The human immunodeficiency virus type 1 (HIV-1) is one of the deadliest viruses that affect public health worldwide. Joint United Nations Programme on HIV/AIDS (UNAIDS) and World Health Organization estimate that there are more than 15 million people infected with this HIV-1 around the world. The cure of HIV-1 and a better understanding of effective drugs are urgently needed. In this work, we study the structure–activity relationship and predict the potency of HIV-1 drug compounds. We employ the random forest technique to select relevant molecular descriptors of 132 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT) compounds toward the inhibition of HIV-1 reverse transcriptase (RT). The best model yields 5 relevant descriptors with a coefficient of determination (R 2) of 0.83. Our prediction model suggests that a potent HEPT compound must be a lipophilic molecule with a high value of fractional hydrophobic van der Waals surface areas.

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Acknowledgements

The authors gratefully acknowledge the financial support provided by Thammasat University Research Fund under the TU Research Scholar, Contract No. TP 2/21/2559.

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Authors and Affiliations

  1. School of Bio-Chemical Engineering and Technology, Sirindhorn International Institute of Technology, Thammasat University, Rangsit Campus, P.O. Box 22, Pathum Thani, 12121, Thailand

    Krit Inthajak, Pisanu Toochinda & Luckhana Lawtrakul

  2. School of Information, Computer and Communication Technology, Sirindhorn International Institute of Technology, Thammasat University, Rangsit Campus, P.O. Box 22, Pathum Thani, 12121, Thailand

    Nirattaya Khamsemanan & Cholwich Nattee

Authors
  1. Krit Inthajak
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  2. Nirattaya Khamsemanan
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  3. Cholwich Nattee
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  4. Pisanu Toochinda
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  5. Luckhana Lawtrakul
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Correspondence to Luckhana Lawtrakul.

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Inthajak, K., Khamsemanan, N., Nattee, C. et al. A prediction approach for anti-HIV activity of HEPT compounds using random forest technique. Monatsh Chem 148, 1697–1709 (2017). https://doi.org/10.1007/s00706-017-1945-5

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  • DOI: https://doi.org/10.1007/s00706-017-1945-5

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