Sepideh Habibzadeh - Department of Chemistry, Payame Noor University, Tehran, Iran
Fatemeh Nasirian - Department of Chemistry, Payame Noor University, Tehran, Iran

In recent times, focus on plant research has increased all over the world and a large body ofevidence has been collected to show the immense potential of medicinal plants used in varioustraditional systems. Nowadays, we are seeing a great deal of public interest in the use of herbalremedies. One of these plants, Lawsonia Inermis Linn (Family: Lythraceae) which is commonlyknown as henna, is mainly present in subtropical and tropical areas and is used all over theworld. Henna attracts the care of scientists for its therapeutic activities ranging fromantiinflammatory to anticancer activities [۱]. Phytochemical studies in the henna plant haveindicated the presence of several bioactive molecules like isoplumpagin, lupeol, ۳۰-norlupan-۳-ol-۲۰-one, betuhennan, betuhennanic acid, and n-tridecanoate phenolic glycosides, lawsoniaside,β-sitosterol and stigmasterol in leaves and roots. Lawsone (۲-hydroxy-۱,۴-naphthoquinone), thered-orange dye present in the henna leaf paste, is being used in modern pharmacopeia as astarting molecule for the synthesis of clinically important anticancer drugs such as atovaquone,lapachol, and dichloroallyl lawsone [۲].This study is an in-silico approach to investigate the antiitch activity ofsome bioactivemolecules of Henna. Isoplumpagin, lawsaritol, lawsone, lupeol, and stigmasterol were dockedagainst thekappa-opioid receptor (PDB ID: ۴DJH),and the results were compared with theantiitch-approved drug, gabapentin.All the selected ligands revealed better efficacy thangabapentin.The results showed that the best binding affinity is in the sequencestigmasterol>lawsaritol> lupeol >isoplumpagin> lawsone > gabapentin, with lots of convergencepoints. Stigmasterol, with a docking score of -۱۱.۵۴ kcal/mol and an inhibition constant of۳.۴۶nMexhibited the best antiitch activity and can be considered an effective frame to designnew antiitch drugs.

Antiitch,Henna, Kappa-opioid receptor, Molecular docking