title: Rational design of novel diketoacid-containing ferrocene inhibitors of HIV-1 integrase.
abstract: Molecular interaction field, density functional, and docking studies of novel potential ferrocene inhibitors of HIV-1 integrase (IN) are reported. The high docking scores, analysis of the ligand-receptor interactions in the active site as well as the molecular interaction potential calculations at the binding site of the receptor indicate important features for novel HIV-1 IN inhibitors. We also confirm in this work a novel binding trench in HIV-1 integrase, recently reported in a theoretical work by other authors. This observation may be interesting since the lack of detailed structural information about IN-ligand interactions has hampered the design of IN inhibitors. Our proposed ligands are open to experimental synthesis and testing.
authors: Departamento de Ciências Farmacêuticas, Faculdade de Ciências Farmacêuticas de Ribeirão Preto, Universidade de São Paulo, Av. do Café, s/n, Monte Alegre, 14040-903, Ribeirão Preto, Brazil.
authors: Carlos H T P
authors: CH
authors: da Silva
authors: Gino
authors: G
authors: Del Ponte
authors: Alberto F
authors: AF
authors: Neto
authors: Carlton A
authors: CA
authors: Taft
mesh_terms: D000143:Acids / Q000737:chemistry; D001665:Binding Sites; D015195:Drug Design; D005296:Ferrous Compounds / Q000737:chemistry*; D019427:HIV Integrase / Q000737:chemistry / Q000378:metabolism*; D019428:HIV Integrase Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D057927:Hydrophobic and Hydrophilic Interactions; D008024:Ligands; D000075163:Metallocenes; D008958:Models, Molecular; D017434:Protein Structure, Tertiary
chemical_list: D000143:Acids; D005296:Ferrous Compounds; D019428:HIV Integrase Inhibitors; D008024:Ligands; D000075163:Metallocenes; D019427:HIV Integrase; C004998:ferrocene