title: Rational design of HIV-1 entry inhibitors.
abstract: This chapter reviews studies that have used in silico techniques to design or identify potential HIV-1 entry inhibitors targeting cellular receptors CD4, CCR5, and CXCR4 and envelope glycoproteins, gp120 and gp41 of HIV-1. Both structure- and ligand-based design techniques have been used in those studies by applying diverse modeling techniques such as quantitative structure-activity relationship analysis, conformational analysis, molecular dynamics, pharmacophore generation, docking, virtual screening (using docking software and also shape-based ROCS techniques), and fragment-based design.
authors.affiliation: Lindsley F. Kimball Research Institute, New York Blood Center, New York, NY, USA.
authors.forename: Asim K
authors.initials: AK
authors.lastname: Debnath
mesh_terms: D019380:Anti-HIV Agents / Q000737:chemistry / Q000494:pharmacology*; D019295:Computational Biology / Q000379:methods*; D015195:Drug Design; D015497:HIV-1 / Q000187:drug effects* / Q000378:metabolism / Q000502:physiology*; D006801:Humans; D053586:Virus Internalization / Q000187:drug effects*
chemical_list: D019380:Anti-HIV Agents