  The Zika virus, is an emerging infectious disease causing severe
complications such as microcephaly in infants and Guillain Barre syndrome in
adults. There is no licensed vaccination or approved medicine to treat ZIKV
infection. Therefore, extensive research is being carried out to find compounds
that can be used effectively as therapeutic molecules to treat ZIKV infection.
Oregano, a commonly found herb in the Mediterranean region, has been used
predominantly for culinary purposes. The fact that the members of the Origanum
species are a storehouse of various bioactive compounds gives us a solid reason
to study compounds extracted from it for therapeutic purposes. In this study,
were retrieved 20 Flavonoids found in various Origanum species belonging to the
Mediterranean region from the PubChem database and pharmacological analysis
using SwissADME and Molecular docking using AutoDock Vina 4.0. were carried out
against the NS2B NS3 protease since it serves as an effective drug target owing
to its role in viral replication and immune evasion within the host. The best
hit compounds were subjected to MD simulation at 100 ns using Desmond
Schrodinger to analyze the molecule's stability. We observed Cirsiliol as the
best hit compound against the NS2B NS3 complex with a binding affinity of -8.5
kcal per mol. It also showed good stability during MD simulation. We recommend
the use of Cirsiliol for in vitro and in vivo studies for further investigation
concerning the ZIKA virus.
