國家衛生研究院 NHRI:Item 3990099045/12617
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    Please use this identifier to cite or link to this item: http://ir.nhri.org.tw/handle/3990099045/12617


    Title: Fullerene derivatives as lung cancer cell inhibitors: Investigation of potential descriptors using QSAR approaches
    Authors: Huang, HJ;Kraevaya, OA;Voronov, I;Troshin, PA;Hsu, SH
    Contributors: Institute of Cellular and Systems Medicine
    Abstract: Background: Nanotechnology-based strategies in the treatment of cancer have potential advantages because of the favorable delivery of nanoparticles into tumors through porous vasculature. Materials and Methods: In the current study, we synthesized a series of water-soluble fullerene derivatives and observed their anti-tumor effects on human lung carcinoma A549 cell lines. The quantitative structure-activity relationship (QSAR) modeling was employed to investigate the relationship between anticancer effects and descriptors relevant to peculiarities of molecular structures of fullerene derivatives. Results: In the QSAR regression model, the evaluation results revealed that the determination coefficient r(2) and leave-one-out cross-validation q(2) for the recommended QSAR model were 0.9966 and 0.9246, respectively, indicating the reliability of the results. The molecular modeling showed that the lack of chlorine atom and a lower number of aliphatic single bonds in saturated hydrocarbon chains may be positively correlated with the lung cancer cytotoxicity of fullerene derivatives. Synthesized water-soluble fullerene derivatives have potential functional groups to inhibit the proliferation of lung cancer cells. Conclusion: The guidelines obtained from the QSAR model might strongly facilitate the rational design of potential fullerene-based drug candidates for lung cancer therapy in the future.
    Date: 2020-04-14
    Relation: International Journal of Nanomedicine. 2020 Apr 14;15:2485-2499.
    Link to: http://dx.doi.org/10.2147/ijn.S243463
    JIF/Ranking 2023: http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=NHRI&SrcApp=NHRI_IR&KeyISSN=1178-2013&DestApp=IC2JCR
    Cited Times(WOS): https://www.webofscience.com/wos/woscc/full-record/WOS:000525324200001
    Cited Times(Scopus): https://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85083468370
    Appears in Collections:[Shan-Hui Hsu] Periodical Articles

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