title: Identification of potential HIV-1 targets of minocycline.
abstract: Minocycline, a broad spectrum antibiotic, has been discovered to have inhibitory activity against HIV-1 in vitro, but the targets inhibited are unknown. We used a docking with dynamics protocol developed by us to predict the binding affinities of minocycline against seven active sites of five HIV-1 proteins to putatively identify the potential target(s) of minocycline. The results indicate that minocycline has the highest predicted binding affinity against HIV-1 integrase.
authors.affiliation: National Center for Genetic Engineering and Biotechnology, National Science and Technology Development Agency, 113 Thailand Science Park, Pahonyothin Road, Klong 1, Klongluang, Pathumtani 12120, Thailand.
authors.forename: Ekachai
authors.initials: E
authors.lastname: Jenwitheesuk
authors.forename: Ram
authors.initials: R
authors.lastname: Samudrala
mesh_terms: D019380:Anti-HIV Agents / Q000737:chemistry; D001665:Binding Sites; D003198:Computer Simulation; D016503:Drug Delivery Systems / Q000379:methods; D015497:HIV-1 / Q000737:chemistry*; D008911:Minocycline / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D011485:Protein Binding; D025941:Protein Interaction Mapping / Q000379:methods*; D014764:Viral Proteins / Q000737:chemistry*