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

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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Correspondence to Cong-Jun Liu.

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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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Keywords:

  • isosteviol derivatives
  • cytotoxicity
  • HQSAR
  • topomer CoMFA