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Volumn 21, Issue 18, 2011, Pages 5398-5402

Design, synthesis and biological evaluation of novel nitroaromatic compounds as potent glutathione reductase inhibitors

Author keywords

Antimalaria; Glutathione reductase; In silico docking; Nitroaromatic

Indexed keywords

AROMATIC NITRO COMPOUND; ESSENTIAL AMINO ACID; GLUTAMIC ACID; GLUTATHIONE REDUCTASE; LYSINE; N 4 NITROBENZOYL 2 AMINO 1 BUTHANOL; N 4 NITROBENZOYL GLUTAMIC ACID; N ALPHA BOC N EPSILON 2 CHLORO BENZYLOXYCARBONYL LYSINE 4 NITROPHENYLESTER; NIFEDIPINE; OXIDOREDUCTASE INHIBITOR; UNCLASSIFIED DRUG;

EID: 80051932732     PISSN: 0960894X     EISSN: 14643405     Source Type: Journal    
DOI: 10.1016/j.bmcl.2011.07.002     Document Type: Article
Times cited : (49)

References (29)
  • 25
    • 31544450787 scopus 로고    scopus 로고
    • 19 Schrodinger's IFD protocol model uses the following steps (the description below is from the IFD user manual): (i) Constrained minimization of the receptor with an RMSD cutoff of 0.18. (ii) Initial Glide docking of each ligand using a soft potentials (0.8 van der Waals radii scaling of non-polar atoms of ligands and receptor using partial charge cutoff of 0.15). (iii) Refinement of the docking poses was done using the Prime module of Schrodinger. Residues within 5.0 of ligand poses were minimized in order to form suitable conformations of poses at the active site of the receptor. (iv) Glide redocking of each protein-ligand complexes.
    • (2006) J. Med. Chem. , vol.49 , pp. 534
    • Sherman, W.1    Day, T.2    Jacobson, M.P.3    Friesner, R.4    Farid, R.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.