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Volumn 21, Issue 15, 2011, Pages 4457-4461

Structure-activity study on a series of α-glutamic acid scaffold based compounds as new ADAMTS inhibitors

Author keywords

ADAMTS; Aggrecanase; Glutamic acid scaffold; Osteoarthritis

Indexed keywords

4 (BENZAMIDO) 4 (1,3,4 OXADIAZOL 2 YL)BUTANOIC ACID; AGGRECANASE 1; AGGRECANASE 2; GLUTAMIC ACID; METALLOPROTEINASE INHIBITOR; UNCLASSIFIED DRUG;

EID: 79960371941     PISSN: 0960894X     EISSN: 14643405     Source Type: Journal    
DOI: 10.1016/j.bmcl.2011.06.009     Document Type: Article
Times cited : (9)

References (25)
  • 24
    • 84856312064 scopus 로고    scopus 로고
    • Crystal structures of ADAMTS-4 (2RJP) and ADAMTS-5(2RJQ) were selected for docking (Glide, Schrödinger Inc., www.schrodinger.com). Amino acid residues located within 14 from the complexed inhibitors were defined as part of the binding site and prepared with the Protein Preparation Wizard of Schrödinger to add hydrogen atoms and appropriate protonation states without further energy minimization. The Glide XP mode was applied for docking with default settings and the top ranked configurations were observed as the predicted binding poses. Results are presented in Supplementary data.
    • Docking protocol: Prior to docking, compound 1h was prepared to create meaningful protonation states and cover potential tautomers (LigPrep, Schrödinger Inc., www.schrodinger.com). Crystal structures of ADAMTS-4 (2RJP) and ADAMTS-5(2RJQ) were selected for docking (Glide, Schrödinger Inc., www.schrodinger.com). Amino acid residues located within 14 from the complexed inhibitors were defined as part of the binding site and prepared with the Protein Preparation Wizard of Schrödinger to add hydrogen atoms and appropriate protonation states without further energy minimization. The Glide XP mode was applied for docking with default settings and the top ranked configurations were observed as the predicted binding poses. Results are presented in Supplementary data.
    • Docking Protocol: Prior to Docking, Compound 1h Was Prepared to Create Meaningful Protonation States and Cover Potential Tautomers (LigPrep, Schrödinger Inc.)


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.