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Volumn 14, Issue 3, 2004, Pages 797-800

Discovery of thiophene-2-carboxylic acids as potent inhibitors of HCV NS5B polymerase and HCV subgenomic RNA replication. Part 2: Tertiary amides

Author keywords

[No Author keywords available]

Indexed keywords

ANTIVIRUS AGENT; CARBOXYLIC ACID DERIVATIVE; ENZYME INHIBITOR; GENOMIC RNA; NS5B POLYMERASE; NS5B POLYMERASE INHIBITOR; RNA POLYMERASE; TERTIARY AMINE; UNCLASSIFIED DRUG; VIRUS ENZYME; VIRUS RNA;

EID: 1642493633     PISSN: 0960894X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmcl.2003.10.068     Document Type: Article
Times cited : (113)

References (12)
  • 8
    • 85030905659 scopus 로고    scopus 로고
    • note
    • All three analogues were studied by modeling each individual structure at their ionization state that could be reflected in aqueous conditions at ~pH 7. MOE (Chemical Computing Group Inc., Montreal, Canada) was used to build and energy minimize each structure with the MMFF94s force field using a gradient of 0.01 kcal/mol Å. The resulting minimized structures were used as starting points for conformational searching conducted by using the MOE implemented systematic conformational search tool. To visualize the conformational preference of each analogue, the first 200 lowest energy structures were examined for each of the representative 'closed' or 'open' shapes. The average energy difference between the 1st and 200th structure was approximately 3 kcal/mol Å.
  • 11
    • 85030910620 scopus 로고    scopus 로고
    • Details of this experiment will be reported in a forthcoming publication
    • Details of this experiment will be reported in a forthcoming publication.
  • 12
    • 85030905725 scopus 로고    scopus 로고
    • note
    • 50 of 15 was within 62±10 μM.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.