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Volumn 2006, Issue 8, 2006, Pages 60-65

Design, synthesis and binding affinity of new nicotinic ligands

Author keywords

Docking studies; Nicotinic receptor; Subtype selectivity

Indexed keywords


EID: 33744477612     PISSN: 14246376     EISSN: 14246376     Source Type: Journal    
DOI: None     Document Type: Conference Paper
Times cited : (3)

References (69)
  • 61
    • 33744468582 scopus 로고    scopus 로고
    • note
    • Compounds, in all the possible conformations, were built using Spartan (V 1.01, Wavefunction) and geometry optimized using AM1.
  • 62
    • 33744473837 scopus 로고    scopus 로고
    • note
    • 13C]NMR. The elemental analysis of the final compounds are within 0.4% of the theoretical values.
  • 63
    • 33744462131 scopus 로고    scopus 로고
    • Schrödinger Induced Fit Protocol using Glide 3.5 and Prime 1.2. (http://www.schroedinger.com) Default input parameters were used for the induced-fit computations, i.e. 0.5 scaling factor for the vdW radii of both ligand and receptor; refinement of residues within 5 Å from the ligand poses, 20 poses of the docked complex.
    • Schrödinger Induced Fit Protocol Using Glide 3.5 and Prime 1.2.
  • 65
    • 33744491598 scopus 로고    scopus 로고
    • note
    • Work is in progress to include the water molecules in the docking studies.
  • 67
    • 33744500275 scopus 로고    scopus 로고
    • note
    • Compound 6 has been studied only as racemate; the (S) isomer has been used for docking studies. The protonation on the pyrrolidine nitrogen introduces a second stereogenic centre; both SR and SS isomers have been docked into the receptor, but only the SR isomer is shown in this work.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.