title: Modeling of the Binding of Peptide Blockers to Voltage-Gated Potassium Channels: Approaches and Evidence.
abstract: Modeling of the structure of voltage-gated potassium (KV) channels bound to peptide blockers aims to identify the key amino acid residues dictating affinity and provide insights into the toxin-channel interface. Computational approaches open up possibilities for in silico rational design of selective blockers, new molecular tools to study the cellular distribution and functional roles of potassium channels. It is anticipated that optimized blockers will advance the development of drugs that reduce over activation of potassium channels and attenuate the associated malfunction. Starting with an overview of the recent advances in computational simulation strategies to predict the bound state orientations of peptide pore blockers relative to KV-channels, we go on to review algorithms for the analysis of intermolecular interactions, and then take a look at the results of their application.
authors.affiliation: M.V.Lomonosov Moscow State University, Faculty of Biology, Leninskie Gory 1, bldg. 12, 119992 , Moscow, Russia.
authors.forename: V N
authors.initials: VN
authors.lastname: Novoseletsky
authors.affiliation: M.V.Lomonosov Moscow State University, Faculty of Biology, Leninskie Gory 1, bldg. 12, 119992 , Moscow, Russia.
authors.forename: A D
authors.initials: AD
authors.lastname: Volyntseva
authors.affiliation: M.V.Lomonosov Moscow State University, Faculty of Biology, Leninskie Gory 1, bldg. 12, 119992 , Moscow, Russia.
authors.forename: K V
authors.initials: KV
authors.lastname: Shaitan
authors.affiliation: M.V.Lomonosov Moscow State University, Faculty of Biology, Leninskie Gory 1, bldg. 12, 119992 , Moscow, Russia ; Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, Miklukho- Maklaya str. 16/10, 117997, Moscow, Russia.
authors.forename: M P
authors.initials: MP
authors.lastname: Kirpichnikov
authors.affiliation: M.V.Lomonosov Moscow State University, Faculty of Biology, Leninskie Gory 1, bldg. 12, 119992 , Moscow, Russia ; Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, Miklukho- Maklaya str. 16/10, 117997, Moscow, Russia.
authors.forename: A V
authors.initials: AV
authors.lastname: Feofanov
keywords: blockers; complex structure; molecular modeling; potassium channels