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Research and Reviews : Journal of Computational Biology

Molecular Docking of Compounds against Dengue Virus Serotype 2 and Prediction of ADME Properties Using Computational Approaches.

  1. Samiksha Shivaji Bhor
  2. Sabnam Jha

Abstract

Objective: Human lives are now seriously threatened by dengue fever, which is brought on by the dengue virus (DENV). It is well known that phytochemicals have a great deal of promise for curing human viral, bacterial, and fungal diseases. The purpose of this research was to develop drugs against the nonstructural protein (NS5) of dengue virus 2 (DENV2).Methods: Five phytochemicals from various medicinal plants were chosen for this research. The possible inhibitory properties of these phytochemicals were investigated using molecular docking analysis and ADMET studies.Results: The ADMET analysis and docking results revealed five phytochemicals, i.e. Isosilybin, Silymarin, Derrisin, Silydianin, and Mundulinol to have potential inhibitory properties against DENV. The docking results revealed that Silymarine was found to be best among the five phytochemicals. It exhibited binding affinity − 9.4 kcal/mol against DENV2-NS5.Conclusion: This phyto compound could be considered potential drug candidates for DENV2 inhibition due to their binding affinity with non-structural protein.

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