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

Identification and Molecular Dynamic Simulation of Flavonoids from Mediterranean species of Oregano against the Zika NS2B-NS3 Protease