具有抗肿瘤药效的STAT3抑制剂的虚拟筛选方法及应用
By using a virtual screening method, compounds with significant anti-tumor and STAT3 inhibitory effects were identified, which solved the problem of poor activity of existing STAT3 inhibitors, achieving efficient compound discovery and reducing drug development costs.
CN119091978BActive Publication Date: 2026-07-17DONGHAI LAB
Patent Information
- Authority / Receiving Office
- CN · China
- Patent Type
- Patents(China)
- Current Assignee / Owner
- DONGHAI LAB
- Filing Date
- 2024-08-21
- Publication Date
- 2026-07-17
AI Technical Summary
Technical Problem
Existing STAT3 inhibitors have poor activity, and there are few drugs in clinical trials, resulting in a lack of highly effective STAT3 inhibitors for cancer treatment.
Method used
Using a virtual screening method, compounds with significant antitumor and STAT3 inhibitory effects were screened through STAT3 protein crystal structure preprocessing, docking box generation, compound library selection, multi-mode molecular docking, and molecular dynamics simulation.
Benefits of technology
This method enables rapid screening of compounds with potent antitumor and STAT3 inhibitory effects, improving compound discovery efficiency and reducing drug development costs.
✦ Generated by Eureka AI based on patent content.
Smart Images
Figure CN119091978B_ABST
Abstract
本发明公开了一种具有抗肿瘤药效的STAT3抑制剂的虚拟筛选方法及应用。虚拟筛选方法包括：STAT3蛋白晶体结构的选择与预处理：从Protein Data Bank数据库中获取STAT3蛋白‑小分子复合物晶体结构，对STAT3蛋白‑小分子复合物晶体结构进行预处理；生成对接盒子：选择对接盒子中心并设置对接盒子尺寸；选择并下载待筛选化合物库；化合物虚拟筛选工作流：以虚拟筛选工作流模式依次经过化合物库预处理、多模式分子对接、MM / GBSA计算重新打分排序获得结合自由能为负且绝对值从大到小排序靠前的化合物；分子动力学模拟筛选活性分子：采用Binding Pose Metadynamics的分子动力学模拟方法筛选获得具有潜在活性的化合物。
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