Molecular docking-based virtual screening of potential therapeutic agents for LMT-GSRCC. (IMAGE)

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Molecular docking-based virtual screening of potential therapeutic agents for LMT-GSRCC.

Caption

(A) Chemical structures of the five candidate drugs. (B) The docking model illustrating neratinib binding to PFAS protein domains. (C) Neratinib exhibited inhibitory effects on cell viability in the NUGC-4 cell line at varying concentrations over 24, 48, and 72 h. (D) Colony formation assays of NUGC-4 cells treated with neratinib at specified concentrations, with quantitative comparisons to the control group's colony formation rates (n = 3). (E) Migration distances were measured at 0, 24, and 48 h post-neratinib treatment. Quantitative analysis displays neratinib concentration on the x-axis and the relative migration distance percentage compared with the control group on the y-axis (n = 3). (F) Number of NUGC-4 cells that invaded the lower chamber. Quantitative analysis presents neratinib concentration on the x-axis and the proportion of migrating cells relative to the control group on the y-axis (n = 3). (J) Effect of neratinib on NUGC-4 apoptosis, with intervention concentrations on the x-axis and the total proportion of early and late apoptotic cells on the y-axis (n = 3). (H) Experimental workflow for in vivo anti-tumor efficacy assessment of neratinib. (I) Tumor size comparison between vehicle- and neratinib-treated groups on days 0 and 11. (J) Histogram of tumor weight comparing treatment and vehicle groups (n = 5). (K) Tumor volume curve, with time on the x-axis and tumor volume on the y-axis (n = 5). (L) Average mouse body weight plotted over time, with time on the x-axis and average weight on the y-axis (n = 5). *P < 0.05, **P < 0.01, and ***P < 0.001. GSRCC, gastric signet ring cell carcinoma; LMT-GSRCC, lack of medical treatment GSRCC; PFAS, phosphoribosylformylglycinamidine synthetase.

Credit

Zhiyuan Jin, Li Yuan, Yubo Ma, Zu Ye, Zhao Zhang, Yi Wang, Can Hu, Jinyun Dong, Xinuo Zhang, Zhiyuan Xu, Yian Du, Xiaoqing Guan, Guangzhao Pan, Sichao Tian, Juan Li, Ruiwen Zhang, Jiangjiang Qin, Xiangdong Cheng

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