# Comparative analysis of phytocompounds and repurposed drugs against dengue virus serotypes employing an in silico study

## TL;DR

This study identifies lupiwighteone as a potential antiviral treatment for dengue virus serotypes DENV-2, DENV-3, and DENV-4.

## Contribution

The study introduces lupiwighteone as a novel phytocompound with favorable drug properties against multiple dengue virus serotypes.

## Key findings

- Lupiwighteone showed the best binding energy and favorable pharmacokinetics with no toxicity.
- MD simulations confirmed the stability of lupiwighteone in complexes with NS3, NS5, and E-protein.
- Lupiwighteone is a promising candidate for further in vitro and in vivo validation.

## Abstract

Dengue virus (DENV) has emerged as a formidable global health challenge, with a surging incidence rate across the world. Despite numerous research initiatives aimed at developing effective antiviral therapy, no clinically proven drug or vaccine has been identified to combat all four genetically diverse serotypes of DENV. Therefore, comparative analysis of repurposed drugs and phytocompounds against all DENV serotypes is critical in the search for an effective long-term solution to this menacing disease. 93 phytocompounds and 15 drugs were shortlisted from the literature and screened using DataWarrior 5.5.0, from which 10 phytocompounds and 10 drugs were selected for further analysis. Molecular docking was performed by using AutoDockVina tool. Toxicity and druglikeness activity of standard drugs and phytoconstituents was done by using online servers. The current study showed that among all the selected phytoconstituents, lupiwighteone showed the best binding energy, favorable pharmacokinetics and no toxicity with all the selected serotypes of DENV. The MD simulation result supported the stability of lupiwighteone in complexes with NS3, NS5 and E-protein. This study identifies lupiwighteone as a promising antiviral candidate with favorable drug-like properties against DENV-2, DENV-3, and DENV-4 serotypes. Furthermore, in vitro and in vivo study is required for the validation of antiviral activity of lupiwighteone against dengue virus.

The online version contains supplementary material available at 10.1038/s41598-025-06974-y.