Computational investigation of medicinal plants’ active ingredient effects as a potential Zika virus treatment: molecular docking, molecular dynamics simulations, ADMET screening, and DFT

Key Points

• Active ingredients from medicinal plants may inhibit Zika virus, showing possible therapeutic effects.
• Analysis revealed 5 promising compounds with docking scores below -7.5, indicating strong binding affinity.
• Computational methods included molecular docking and dynamics simulations alongside ADMET screening for drug properties.
• Findings suggest that further exploration of these compounds is needed for effective Zika virus treatments.