Treatment of bacterial infections is currently threatened by the development of antibiotic resistance and a poor pipeline of new antibiotics. Efflux pumps (EPs) are an integral part of the defense machinery of bacteria, preventing the entry of molecules, such as antibiotics, into the intracellular environment and resulting in antibiotic resistance. Therefore, research has focused on the discovery of novel EP inhibitors (EPIs), such as PAβN, D13-9001, and MBX2319. however, there are still no US Food and Drug Administration (FDA)-approved drugs targeting EPs because of the inadequate assimilation of the inhibitors. Here, we discuss the use of computational approaches for molecular mechanistic studies of EPIs to help direct future research.

细菌感染的治疗目前受到抗生素耐药性的发展和新抗生素供应不足的威胁。外排泵 (EP) 是细菌防御机制的组成部分，可防止抗生素等分子进入细胞内环境并导致抗生素耐药性。因此，研究集中在发现新型 EP 抑制剂 (EPI)，如 PAβN、D13-9001 和 MBX2319。然而，由于抑制剂的不充分同化，仍然没有美国食品和药物管理局 (FDA) 批准的针对 EP 的药物。在这里，我们讨论了使用计算方法进行 EPI 的分子机制研究，以帮助指导未来的研究。