Molecular docking based screening of predicted potential inhibitors for VP40 from Ebola virus |
| |
Authors: | Danya Abazari Mehrad Moghtadaei Ali Behvarmanesh Bahareh Ghannadi Monireh Aghaei Mahboobeh Behruznia Garshasb Rigi |
| |
Institution: | 1.Vira Vigene research institute, Tehran, Iran;2.Department of Biology, Faculty of Science, Behbahan Khatam Alanbia University of Technology, Behbahan, Iran |
| |
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. |
| |
Keywords: | VP40 Ebola Virus Molecular docking AutoDock Virtual screening |
|
|