Fullerene derivatives as lung cancer cell inhibitors: Investigation of potential descriptors using qsar approaches

Huang, H.-J.H.-J.HuangKraevaya, O.A.O.A.KraevayaVoronov, I.I.I.I.VoronovTroshin, P.A.P.A.TroshinHsu, S.-H.S.-H.HsuSHAN-HUI HSU2021-02-042021-02-042020https://www.scopus.com/inward/record.url?eid=2-s2.0-85083468370&partnerID=40&md5=6e4a41b698ba9540fe12425471c27746https://scholars.lib.ntu.edu.tw/handle/123456789/547042Background: 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 peculia-rities of molecular structures of fullerene derivatives. Results: In the QSAR regression model, the evaluation results revealed that the determina-tion coefficient r2 and leave-one-out cross-validation q2 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 cytotoxi-city 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. ? 2020 Huang et al.Cytotoxicity; Machine learning; Non-small cell lung cancer; QSAR; Water-soluble fullerene derivatives[SDGs]SDG3chlorine; fullerene derivative; hydrocarbon; fullerene derivative; water; A-549 cell line; antineoplastic activity; Article; chemical bond; controlled study; drug cytotoxicity; drug structure; drug synthesis; human; human cell; IC50; lung carcinoma; mitosis inhibition; molecular model; quantitative structure property relation; reliability; validation process; cell death; chemistry; lung tumor; pathology; quantitative structure activity relation; solubility; tumor cell line; Cell Death; Cell Line, Tumor; Fullerenes; Humans; Lung Neoplasms; Models, Molecular; Quantitative Structure-Activity Relationship; Solubility; WaterFullerene derivatives as lung cancer cell inhibitors: Investigation of potential descriptors using qsar approachesjournal article10.2147/IJN.S243463323680362-s2.0-85083468370WOS:000525324200001