title: Predicting the binding mode of known NCp7 inhibitors to facilitate the design of novel modulators.
abstract: The HIV-1 nucleocapsid protein (NCp7) is an emerging target for antiretroviral therapy. Five hits have been reported to inhibit the NCp7-viral nucleic acids interaction at micromolar concentrations. We used two computationally refined structures of NCp7 as receptors to propose a reliable binding pose for these compounds, by means of computational methods. Theoretical binding modes are in agreement with available experimental data. Results lay the foundations for a rationale development of more effective NCp7 inhibitors.
authors.affiliation: Dipartimento Farmaco Chimico Tecnologico, University of Siena, Siena, Italy.
authors.forename: Mattia
authors.initials: M
authors.lastname: Mori
authors.forename: Fabrizio
authors.initials: F
authors.lastname: Manetti
authors.forename: Maurizio
authors.initials: M
authors.lastname: Botta
mesh_terms: D001483:Base Sequence; D001665:Binding Sites; D019295:Computational Biology / Q000379:methods*; D004279:DNA, Viral / Q000235:genetics / Q000378:metabolism; D015195:Drug Design; D004353:Drug Evaluation, Preclinical; D008024:Ligands; D056004:Molecular Dynamics Simulation; D011487:Protein Conformation; D012367:RNA, Viral / Q000235:genetics / Q000378:metabolism; D015203:Reproducibility of Results; D013329:Structure-Activity Relationship; D013816:Thermodynamics; D014584:User-Computer Interface; D054301:gag Gene Products, Human Immunodeficiency Virus / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism*
chemical_list: D004279:DNA, Viral; D008024:Ligands; C071884:NCP7 protein, Human immunodeficiency virus 1; D012367:RNA, Viral; D054301:gag Gene Products, Human Immunodeficiency Virus