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In silico screening of phytochemicals from Brassicaceae family as potential antiviral drugs against Crimean-Congo hemorrhagic fever

. Hamza Bacha, Anwar Hussain, Sufaid Khan, Nizar Nawaz & Majid Khan.


Abstract

Crimean Congo Hemorrhagic fever is a widespread disease caused by a tick-borne virus (Nairovirus) in the family Bunyaviridae. This disease has been reported in most parts of the Asian, African and the European countries and needs proper attention. During current study we carried out virtual screening of a library of different phytochemicals with Crimean Congo hemorrhagic fever virus OTU protease and another protein target using molecular docking approach. A total of 146 secondary metabolites reported from different plants were docked. The amino acids sequence of the given proteins as well as closely related species were obtained from NCBI and were then stored in FASTA format. Using MEGA6 software these sequences were aligned and the homology between these sequences was observed. The target proteins were docked with the database of phytochemical and results were interpreted. Interestingly four phytochemicals from the class Glucosinolates showed strong interactions with active sites of the target proteins with lowest binding energies. These phytochemicals were also docked with a similar human protein but fortunately no interaction was shown. Thus it is suggested that the phytochemicals mentioned above may be screened in vitro and in vivo to be further established as potential drugs against the CCHFV.

 

Index Terms- Congo virus; Glucosinolates; Docking; MEGA6

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