Mohsen Oftadeh - Chemistry Department, Payame Noor University, ۱۹۳۹۵-۴۶۹۷ Tehran, Iran
Masood Fereidoonnezhad - ‎Research Center of Marine Pharmaceutical Science, Ahvaz Jundishahpour University of Medical Science, Ahvaz, ‎Iran
Mina Aliyan - Payame Noor University
Fariba Aliyan - ‎۳Department of Medicinal Chemistry, School of Pharmacy, Ahvaz Jundishapur University of Medical Sciences, ‎Ahvaz, Iran

A set of Xanthohumol derivatives were selected and molecular docking studies of these ‎compounds on thioredoxin reductase were conducted. Based on new structural patterns using in ‎silico-screening study, new potent lead compounds were designed. The results due to validated ‎docking protocols lead to find that Thr58, Gly57, Gly21, Asp334, Glu163, Ala130, IIe332, ‎Val44 and Gly132 are the main amino acids in the active site cavity in charge of essential ‎interactions with thioredoxin reductase.‎

In silico-screening, xanthohumol, cytotoxicity activity, Molecular docking, thioredoxin ‎reductase, active site cavity.‎