title: Molecular docking based screening of predicted potential inhibitors for VP40 from Ebola virus.
abstract: Ebola virus is a member of Filoviridae and cause severe human disease with 90 percent mortality. The life cycle of Ebola contains an assembly stage which is mediated by VP40 proteins. VP40 subunits oligomerize and form ring-structures which are either octamers or hexamers. Prevention of VP40 matrix protein assembly prevents virus particle formation as well as virus budding. In the present study we simulated the biological condition for a single VP40 subunit. Then a library containing 120.000 drugs like chemicals was used as the virtual screening database. Top 10 successive hits were then analyzed regarding absorption, distribution, metabolism, and excretion properties. Moreover probable accessorial human protein targets and toxicity properties of successive hits were analyzed by in silico tools. We found 4 chemicals that could bind VP40 subunits in a manner that by making an interfering steric condense prevents matrix protein oligomerization. The pharmacokinetic and toxicity studies also validated the potential of 4 finlay successive hits to be considered as a new anti-Ebola drugs.
authors.affiliation: Vira Vigene research institute, Tehran, Iran.
authors.forename: Danya
authors.initials: D
authors.lastname: Abazari
authors.affiliation: Vira Vigene research institute, Tehran, Iran.
authors.forename: Mehrad
authors.initials: M
authors.lastname: Moghtadaei
authors.affiliation: Vira Vigene research institute, Tehran, Iran.
authors.forename: Ali
authors.initials: A
authors.lastname: Behvarmanesh
authors.affiliation: Vira Vigene research institute, Tehran, Iran.
authors.forename: Bahareh
authors.initials: B
authors.lastname: Ghannadi
authors.affiliation: Vira Vigene research institute, Tehran, Iran.
authors.forename: Monireh
authors.initials: M
authors.lastname: Aghaei
authors.affiliation: Vira Vigene research institute, Tehran, Iran.
authors.forename: Mahboobeh
authors.initials: M
authors.lastname: Behruznia
authors.affiliation: Vira Vigene research institute, Tehran, Iran ; Department of Biology, Faculty of Science, Behbahan Khatam Alanbia University of Technology, Behbahan, Iran.
authors.forename: Garshasb
authors.initials: G
authors.lastname: Rigi
keywords: AutoDock; Ebola Virus; Molecular docking; VP40; Virtual screening