In silico analysis of phytochemicals derived from four different plant families against ns5 protein of dengue virus (denv-2)
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Date
2022
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UMT, Lhr
Abstract
Dengue fever is a mosquito borne disease that has appeared as a serious infectious disease over the world. This virus needs its protein to reproduce and replicate in the host cell. Dengue vectors primarily Aedes aegypti infect almost two thirds of the worldwide people. Every year about 100 million people are being infected with dengue. There are currently no vaccine to prevent dengue fever but there are non structural protein that may be serve as target for antiviral drug. The phytochemicals isolated from a range of plants have incredible therapeutic qualities and can be exploited to develop new antiviral drugs. A total 602 phytochemicals from different families
(Ruteaceae, Poaceae, Caricaceae and Euphorbiaceae) were selected for molecular docking. To evaluate the potential phytochemicals against dengue virus 2 research based on ADMET (absorption, distribution metabolism, excretion and toxicity), molecular docking, DFT and MD simulation were conducted. Only 107 out of 602 phytochemicals followed the drug like criteria. Molecular docking was performed to examine binding properties of NS5 protein with (phytochemical) ligands. phytochemicals were found to have binding affinities >-7 kcal/mol against the NS5 protein of DENV-2. Top phytochemicals, limonin, obacunone and ammijin had
docking score -9.7 kcal/mol, -9.6 kcal/mol and -9.5 kcal/mol respectively. DFT and MD simulation were performed to examine the reactivity and stability of selected compound. This research showed that these phytochemicals can be used in clinical trial for the production of compound against dengue virus.