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- W2000406617 endingPage "338" @default.
- W2000406617 startingPage "311" @default.
- W2000406617 abstract "Virus-cell fusion is the primary means by which the human immunodeficiency virus-1 (HIV) delivers its genetic material into the human T-cell host. Fusion is mediated in large part by the viral glycoprotein 41 (gp41) which advances through four distinct conformational states: (i) native, (ii) pre-hairpin intermediate, (iii) fusion active (fusogenic), and (iv) post-fusion. The pre-hairpin intermediate is a particularly attractive step for therapeutic intervention given that gp41 N-terminal heptad repeat (NHR) and C-terminal heptad repeat (CHR) domains are transiently exposed prior to the formation of a six-helix bundle required for fusion. Most peptide-based inhibitors, including the FDA-approved drug T20, target the intermediate and there are significant efforts to develop small molecule alternatives. Here, we review current approaches to studying interactions of inhibitors with gp41 with an emphasis on atomic-level computer modeling methods including molecular dynamics, free energy analysis, and docking. Atomistic modeling yields a unique level of structural and energetic detail, complementary to experimental approaches, which will be important for the design of improved next generation anti-HIV drugs." @default.
- W2000406617 created "2016-06-24" @default.
- W2000406617 creator A5015984763 @default.
- W2000406617 creator A5084166211 @default.
- W2000406617 date "2012-08-20" @default.
- W2000406617 modified "2023-09-26" @default.
- W2000406617 title "Computer-Aided Approaches for Targeting HIVgp41" @default.
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