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Volumn 20, Issue 3, 2010, Pages 1109-1113

Discovery of carmegliptin: A potent and long-acting dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes

Author keywords

Dipeptidyl peptidase IV; Glucagon like peptide 1; Structure based drug design

Indexed keywords

ANTIDIABETIC AGENT; CARMEGLIPTIN; DIPEPTIDYL PEPTIDASE IV INHIBITOR; UNCLASSIFIED DRUG; DELAYED RELEASE FORMULATION; DIPEPTIDYL PEPTIDASE IV; DPP4 PROTEIN, HUMAN; QUINOLIZINE DERIVATIVE;

EID: 74049162952     PISSN: 0960894X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmcl.2009.12.024     Document Type: Article
Times cited : (59)

References (30)
  • 11
    • 84925570387 scopus 로고    scopus 로고
    • Virtual screening was performed in the following way: (a) selection of 2273 potential building blocks with MW <200 from the Available Chemicals Directory (ACD) and the Roche compound depository; (b) enumeration of a virtual library of aminobenzo[a]quinolizines with MOE (http://www.chemcomp.com/); (c) FlexX/Screenscore (Version 1.13.5, http://www.biosolveit.de/FlexX/) docking into the binding site of DPP-IV (PDBid: 3kwh) using the ring scaffold of the HTS hit 1 as base fragment reference (option SELBAS=reference) and a slightly increased tolerance for protein-ligand overlap (option MAX_OVERLAP_VOL=3.5); (d) visual inspection, filtering, and refinement of top 150 hits in Moloc (Gerber, P. R.; Mueller, K. J. Comput. Aided Mol. Des. 1995, 9, 251).
    • Virtual screening was performed in the following way: (a) selection of 2273 potential building blocks with MW <200 from the Available Chemicals Directory (ACD) and the Roche compound depository; (b) enumeration of a virtual library of aminobenzo[a]quinolizines with MOE (http://www.chemcomp.com/); (c) FlexX/Screenscore (Version 1.13.5, http://www.biosolveit.de/FlexX/) docking into the binding site of DPP-IV (PDBid: 3kwh) using the ring scaffold of the HTS hit 1 as base fragment reference (option SELBAS=reference) and a slightly increased tolerance for protein-ligand overlap (option MAX_OVERLAP_VOL=3.5); (d) visual inspection, filtering, and refinement of top 150 hits in Moloc (Gerber, P. R.; Mueller, K. J. Comput. Aided Mol. Des. 1995, 9, 251).
  • 22
    • 84925560753 scopus 로고    scopus 로고
    • The coordinates of the X-ray complex structure of human DPP-IV with compound 8p have been deposited at the Protein Data Bank, accession code 3kwf.
    • The coordinates of the X-ray complex structure of human DPP-IV with compound 8p have been deposited at the Protein Data Bank, accession code 3kwf.
  • 24
    • 84925560752 scopus 로고    scopus 로고
    • Selectivity screenings were performed at Cerep S. A., Celle l'Evescault, France.
    • Selectivity screenings were performed at Cerep S. A., Celle l'Evescault, France.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.