| 宋志强,王 瑞,秦佳蕊,赵凯惠,钟启迪,朱皓.化学通报,2023,86(1):123-127. |
| 基于虚拟筛选策略发现新型潜在JAK3小分子抑制剂 |
| Discovery of Novel Potential JAK3 Small Molecule Inhibitors Based on Virtual Screening Strategy |
| 投稿时间：2022-05-01 修订日期：2022-05-14 |
| DOI： |
| 中文关键词: JAK3抑制剂 药效团模型 分子对接 虚拟筛选 |
| 英文关键词:JAK3 inhibitor, Pharmacophore model, Molecular docking, Virtual filtering |
| 基金项目:河北省生物医药联合基金项目(C2020209081)和河北省省属高等学校基本科研业务费(JQN2020016)资助 |
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| 中文摘要: |
| 利用已知活性的分子采用基于配体的策略构建药效团模型,通过基于类药规则、药效团模型、多种精度的分子对接算法、MM/GBSA 结合能预测以及 ADMET 筛选手段对含约 250 万个分子的数据库进行虚拟筛选。发现5种JAK3抑制剂的新型骨架,其中6个以 1-苯基咪唑烷-2-酮为骨架的分子在与 JAK3 激酶的结合能以及分子的 ADMET 性质评价方面均表现优异,具备高 JAK3 抑制剂潜力,被认为是虚拟筛选的命中分子。 |
| 英文摘要: |
| The pharmacophore model is constructed by using the known active molecules and the ligand based strategy. The database containing about 2.5 million molecules is virtual screened by means of drug like rules, pharmacophore model, multiple precision molecular docking algorithms, MM/GBSA binding energy prediction and ADMET screening. The novel skeletons of five JAK3 inhibitors were found. Among them, six molecules with 1-phenylimidazolidine-2-one as the skeleton showed excellent binding energy with JAK3 kinase and ADMET property evaluation. They had high potential of JAK3 inhibitors and were considered as hit molecules for virtual screening. |
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