A series of piperazinyl-1,2-dihydroquinoline carboxylates were synthesized by the reaction of ethyl 4-chloro-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylates with various piperazines and their structures were confirmed by ¹H NMR, ¹³C NMR, IR and mass spectral analysis. All the synthesized compounds were screened for their in vitro antimicrobial activities. Further, the in silico molecular docking studies of the active compounds was performed to explore the binding interactions between piperazinyl-1,2-dihydroquinoline carboxylate derivatives and the active site of the Staphylococcus aureus (CrtM) dehydrosqualene synthase (PDB ID: 2ZCQ). The docking studies revealed that the synthesized derivatives showed high binding energies and strong H-bond interactions with the dehydrosqualene synthase validating the observed antimicrobial activity data. Based on antimicrobial activity and docking studies, the compounds 9b and 10c were identified as promising antimicrobial lead molecules. This study might provide insights to identify new drug candidates that target the S. aureus virulence factor, dehydrosqualene synthase.

通过4-氯-1-甲基-2-氧-1,2-二氢喹啉-3-羧酸乙酯与各种哌嗪的反应合成了一系列哌嗪基-1,2-二氢喹啉羧酸酯，并通过¹ H证实了它们的结构。NMR，¹³ C NMR，IR和质谱分析。筛选所有合成的化合物的体外抗菌活性。此外，计算机进行了活性化合物的分子对接研究，以探索哌嗪基1,2-二氢喹啉羧酸酯衍生物与金黄色葡萄球菌（CrtM）脱氢角鲨烯合酶（PDB ID：2ZCQ）的活性位点之间的结合相互作用。对接研究表明，合成的衍生物与脱氢角鲨烯合酶显示出高结合能和强H键相互作用，从而验证了所观察到的抗菌活性数据。基于抗菌活性和对接研究，化合物9b和10c被确定为有前途的抗菌先导分子。这项研究可能提供洞察力，以鉴定针对金黄色葡萄球菌毒力因子脱氢角鲨烯合酶的新药物候选物。