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Volumn 5, Issue 8, 1997, Pages 1531-1541

Modulation of human α-thrombin activity with phosphonate ester inhibitors

Author keywords

[No Author keywords available]

Indexed keywords

PHOSPHONIC ACID ESTER; THROMBIN; THROMBIN INHIBITOR;

EID: 0030818244     PISSN: 09680896     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0968-0896(97)00099-0     Document Type: Article
Times cited : (6)

References (60)
  • 4
    • 0342393342 scopus 로고    scopus 로고
    • note
    • Abbreviations: 7-AMC, 7-amino(amido)-4-methylcoumarin; Bis-Tris propane, 1,3-bis[tris(hydroxymethyl)methylamino]-propane; Chiracel-OJ, cellulose tri-4-methyl-benzoate coated silica; Hb, hydrogen bond; MNDO, minimum neglect of differential overlap; 4-MU, 4-methylumbelliferone; MUGB, 4-methylumbelliferyl-p-guanidinobenzoate hydrochloride; PEG-4000, polyethylene glycol (MW 4000); PMNs, 4-nitrophenyl 4-X-substituted-phenacyl methylphosphonates; pNP, 4-nitrophenol; t-PA, tissue-type plasminogen activator enzyme; Tris, Tris-(hydroxymethyl)-aminomethane; vdW, van der Waals.
  • 38
    • 0342828117 scopus 로고    scopus 로고
    • note
    • All interaction energies were calculated under completely identical conditions with the same number of solvate water for each enzyme. The protein-protein interactions were essentially unchanged from structure to structure, and water-water and protein-water interactions varied very little. Thus, the differences in interaction energies were completely related to the interactions of the fragment with the protein and water environment. Although calculation of free energy perturbation may be considered the most rigorous method of evaluation of relative stabilities of the adducts, the structures compared in this work are structural isomers or close analogues which should lend credence to the data analysis.
  • 39
    • 0342393338 scopus 로고    scopus 로고
    • note
    • Note that in-line displacement of 4-nitrophenol by serine causes no change in notation of the configuration around P because 4-nitrophenol has the highest priority in the reactant, but serine is only second in priority in the adduct.
  • 53
    • 0004166184 scopus 로고
    • Erithacus Software Ltd., U. K.
    • Leatherbarrow, R. J.GraFit; Erithacus Software Ltd., U. K. 1992; pp 1-288.
    • (1992) GraFit , pp. 1-288
    • Leatherbarrow, R.J.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.