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在中评估潜在的NDM-1抑制剂:一个集成的对接和分子动力学方法

Eduvan Valencia1, Mauricio Galvis2,3, Jorge Nisperuza2

  • 1Departamento de Química, Universidad Nacional de Colombia, Bogotá 111321, Colombia.

Pharmaceuticals (Basel, Switzerland)
|January 8, 2025
PubMed
概括

计算方法确定了新的NDM-1碳烯酶抑制剂. 分子M26显示出强大的结合亲和力和开发新抗生素对抗耐药细菌的潜力.

关键词:
在NDM-1中,它是NDM-1.分子对接的分子对接.分子动力学分子动力学

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Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a...
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