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相关概念视频

Quantitative Aspects of Drug-Receptor Interaction01:30

Quantitative Aspects of Drug-Receptor Interaction

The receptor occupancy theory connects a drug's response to the number of occupied receptors. With higher drug concentrations, more receptors are occupied, leading to increased responses. The formation of drug-receptor complexes involves association and dissociation rates, which reach equilibrium when the forward and backward reactions are equal. The equilibrium association constant (Ka) and its inverse, the equilibrium dissociation constant (Kd), indicate drug affinity. Higher Ka and lower Kd...

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在DOCK 6中开发受体溶解评分和共价采样:在RAS测试集上评估的方法.

Y Stanley Tan1, Mayukh Chakrabarti1, Reed M Stein2

  • 1NCI RAS Initiative, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Leidos Biomedical Research, Inc., P.O. Box B, Frederick 21702, Maryland, United States.

Journal of chemical information and modeling
|January 6, 2025
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概括
此摘要是机器生成的。

这项研究为RAS蛋白引入了新的分子对接特征,通过计算溶解和共价结合,改善了癌症药物发现. 这些进展提高了对瘤性RAS的药物向相互作用预测的准确性.

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科学领域:

  • 计算化学是一种计算化学.
  • 结构生物学是结构生物学.
  • 药物发现 药物发现

背景情况:

  • RAS蛋白质是关键的癌症标,许多抑制剂具有共价结合.
  • 分子对接对于药物发现至关重要,但准确地建模溶解和共价相互作用仍然具有挑战性.
  • 水分子显著影响小分子与RAS蛋白结合.

研究的目的:

  • 在DOCK 6中实施和评估受体溶解得分函数和共价对接算法.
  • 评估溶解效应 (GIST和3D-RISM) 对RAS蛋白质分子对接精度的影响.
  • 为RAS系统验证一个共价对接算法 (attach-and-grow).

主要方法:

  • 开发了一个由138个蛋白质结构和2个DNA结构组成的RAS测试套件.
  • 使用GIST和3D-RISM方法实施受体溶解评分.
  • 在DOCK 6.中集成了一个共价对接算法 (attach-and-grow).
  • 使用姿势复制,交叉对接和丰富计算评估的性能.

主要成果:

  • 使用GIST的受体溶解改善了51%的系统的丰富度,3D-RISM改善了44%.
  • 3D-RISM溶解增加了1.8%的姿势繁殖成功率,与没有溶解相比.
  • 联对接显示出与非联对接相似的姿势繁殖成功率,基于连接体构造的微小变化.
  • 对340万种化合物进行了概念验证的共价虚拟屏幕.

结论:

  • 考虑到受体溶解,在RAS蛋白质的分子对接丰富和姿势繁殖方面提供了小但显著的改善.
  • 实施的共价对接算法对RAS系统有效.
  • 这些在DOCK 6中的进步增强了它对向RAS蛋白的癌症药物发现的实用性.