Flavivirus has been recently raised to the status of a new family of enveloped RNA viruses, the Flaviviridae. Non-structural protein 5 (NS5) of Dengue virus (DENV) contains N- terminal methyltransferase domain and a C-terminal RNA-dependent RNA polymerase domain. This protein is responsible for viral replication and has become an attractive target for the development of anti-viral therapeutic drugs. Present in-silico study was designed to identify different potential inhibitors of NS5 protein of Dengue virus. Computational bioinformatics analysis of MTase and RdRp protein targets of dengue virus with different phytochemicals and active bioassay compounds was carried out by using different bioinformatics analysis tools. Total number of fifty-one natural compounds and one hundred bioassays active compounds were selected for 81 bioassay studies. Results of this study revealed that the top best inhibitors with MTase protein included galactomannan, galactan, hyperside, carrageenan, tetrahydroxy, lamdacarragenon, zosteric acid, trihydroxy, quercetin, and sulfoximine. The top best binders with the maximum number of hydrogen bonds included lamdacarragenon, carrageenan, balsacanea, galactan, trihydroxy, hyperside, myricetin, Glycyrrhiza, isosilandrin, Rhodiola, and silyhermin. Furthermore, results of this study showed that the number of molecular interactions of target proteins with bioassay active compounds were less as compared to interaction with natural ligands. On the basis of findings of this study we concluded that the phytochemicals are the most favourable among the docked ligands for MTase and RdRp protein targets in dengue virus.

Keywords: Dengue virus, Molecular structure, Molecular docking analyses, Non-structural viral proteins.