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Cytotoxic Activities and QSAR Studies of Diterpenoid Isosteviol Derivatives as Anti-Esophageal Agents

Russian Journal of Bioorganic Chemistry volume 47, pages 288–298 (2021)Cite this article

Abstract

The cytotoxicity of isosteviol and its twenty derivatives on three human tumor cell lines (ECA-109, MCF-7 and B16-F10) were evaluated. The results demonstrated that ECA-109 was the most sensitive cell line which was exposed to the compound (VI) with the lowest IC50 value of 1.30 ± 0.11 μM. By quantitative structure–activity relationship (QSAR) technique, the obtained cytotoxicity data were further utilized to respectively generate the statistically reliable HQSAR model (q2 = 0.828, r2 = 0.941, \(r_{{{\text{pred}}}}^{{\text{2}}}\) = 0.849) and topomer CoMFA model (q2 = 0.608, r2 = 0.919, \(r_{{{\text{pred}}}}^{{\text{2}}}\) = 0.747), which could provide the guidelines for the further development of novel and potent anti-esophageal agent.

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Funding

The work was financially supported by Key Projects of Henan Provincial High School (20B350 009), and the postdoctoral science fund (Project no. 210 006), the high-level talent fund (Project no. 20 180 060) of Zhengzhou Institute of Technology-China.

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Authors and Affiliations

  1. College of Chemical Engineering and Food Technology, Zhengzhou Institute of Technology, 450044, Zhengzhou, Henan, China

    Cong-Jun Liu, Yu-Fei Wang, Yan-Ping Liu, Qiao-Juan Jiang & Pan-Ping Liu

  2. Postdoctoral Innovation Practice Base, Zhengzhou Institute of Technology, 450044, Zhengzhou, Henan, China

    Cong-Jun Liu

  3. CAS Key Laboratory of Energy Regulation Materials, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 200032, Shanghai, China

    Jian-Hua Yao

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Cong-Jun Liu, Wang, YF., Yao, JH. et al. Cytotoxic Activities and QSAR Studies of Diterpenoid Isosteviol Derivatives as Anti-Esophageal Agents. Russ J Bioorg Chem 47, 288–298 (2021). https://doi.org/10.1134/S106816202101012X

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  • DOI: https://doi.org/10.1134/S106816202101012X

Keywords:

  • isosteviol derivatives
  • cytotoxicity
  • HQSAR
  • topomer CoMFA