Structural and energetic basis of marine phytochemicals as dengue NS1 protein inhibitors.

ABSTRACT: Dengue, spread by Aedes aegypti and Aedes albopictus, causes 390 million infections, 50 million illnesses, and 24,000 fatalities, including over 4.5 million in 2023. This work finds DENV NS1 protein anti-virals beyond CYD-TDV using in silico approaches. Virtual screening and molecular docking were used to evaluate binding affinities, followed by toxicity profiling to assess pharmacokinetics and safety. Molecular dynamics simulations (200 ns) and MM-GBSA calculations measured the stability and binding strength of the protein-ligand complexes. Additionally, HOMO-LUMO analysis was performed to predict electronic properties and chemical reactivity. Based on natural availability and clinical relevance, 1,191 seaweed metabolite compounds were evaluated for therapeutic application. Due to their s

SUBMITTER: Sanju SM 

PROVIDER: S-EPMC12489000 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature