Abaucin

化合物

Abaucin (RS-102895,MLJS-21001) 是一种有窄谱抗生素活性的化合物。[1] 有证据表明它可以有效杀灭鲍曼不动杆菌。鲍曼不动杆菌是由世界卫生组织确认的三种超级细菌之一,对人类可构成“严重威胁”。 非同寻常的是,Abaucin 的研发工作由人工智能辅助完成。[2][3] Abaucin 之所以能够杀灭鲍曼不动杆菌,是因为其抑制了细菌脂蛋白的转运过程。 此前有报道认为,Abaucin 是趋化因子受体 CCR2 的拮抗剂,但是,它的抗生素活性在早期的相关研究中并没有被发现。[4][5][6][7][8]

Abaucin
臨床資料
商品名英语Drug nomenclatureAbaucin
识别信息
  • 1'2-[4-(三氟甲基)苯基]乙基1',2,2',3',5',6'-六氢-1H-螺[苯并[d][1,3]氧杂氮杂环己熳-4,4'-吡啶]-2-酮
CAS号300815-41-2
PubChem CID
化学信息
化学式C21H21F3N2O2
摩尔质量390.41 g·mol−1
3D模型(JSmol英语JSmol
  • C1CN(CCC12C3=CC=CC=C3NC(=O)O2)CCC4=CC=C(C=C4)C(F)(F)F
  • InChI=1S/C21H21F3N2O2/c22-21(23,24)16-7-5-15(6-8-16)9-12-26-13-10-20(11-14-26)17-3-1-2-4-18(17)25-19(27)28-20/h1-8H,9-14H2,(H,25,27)
  • Key:HIDWEYPGMLIQSN-UHFFFAOYSA-N

参见

参考文献

  1. ^ Liu G, Catacutan DB, Rathod K. et al. Deep learning-guided discovery of an antibiotic targeting Acinetobacter baumannii. Nat Chem Biol (2023). doi:10.1038/s41589-023-01349-8
  2. ^ New superbug-killing antibiotic discovered using AI. May 25, 2023 [2023-05-26]. (原始内容存档于2023-06-08) –通过www.bbc.co.uk. 
  3. ^ Scientists use AI to find promising new antibiotic to fight evasive hospital superbug. [2023-05-26]. (原始内容存档于2023-06-01). 
  4. ^ Clark RD, Caroon JM, Kluge AF, Repke DB, Roszkowski AP, Strosberg AM, Baker S, Bitter SM, Okada MD. Synthesis and antihypertensive activity of 4'-substituted spiro[4H-3,1-benzoxazine-4,4'-piperidin]-2(1H)-ones. J Med Chem. 1983 May;26(5):657-61. doi:10.1021/jm00359a007 PMID 6842505
  5. ^ Mirzadegan T, Diehl F, Ebi B, Bhakta S, Polsky I, McCarley D, Mulkins M, Weatherhead GS, Lapierre JM, Dankwardt J, Morgans D Jr, Wilhelm R, Jarnagin K. Identification of the binding site for a novel class of CCR2b chemokine receptor antagonists: binding to a common chemokine receptor motif within the helical bundle. J Biol Chem. 2000 Aug 18;275(33):25562-71. doi:10.1074/jbc.M000692200 PMID 10770925
  6. ^ Rehni AK, Singh N. Ammonium pyrrolidine dithiocarbamate and RS 102895 attenuate opioid withdrawal in vivo and in vitro. Psychopharmacology (Berl). 2012 Mar;220(2):427-38. doi:10.1007/s00213-011-2489-8 PMID 21931991
  7. ^ Yuan F, Yosef N, Lakshmana Reddy C, Huang A, Chiang SC, Tithi HR, Ubogu EE. CCR2 gene deletion and pharmacologic blockade ameliorate a severe murine experimental autoimmune neuritis model of Guillain-Barré syndrome. PLoS One. 2014 Mar 14;9(3):e90463. doi:10.1371/journal.pone.0090463 PMID 24632828
  8. ^ Alsheikh AJ, Dasinger JH, Abais-Battad JM, Fehrenbach DJ, Yang C, Cowley AW Jr, Mattson DL. CCL2 mediates early renal leukocyte infiltration during salt-sensitive hypertension. Am J Physiol Renal Physiol. 2020 Apr 1;318(4):F982-F993. doi:10.1152/ajprenal.00521.2019 PMID 32150444