TY - JOUR ID - 5565 TI - Molecular docking studies on xanthohumol derivatives as novel ‎anticancer agents ‎ JO - Iranian chemical communication JA - ICC LA - en SN - 2423-4958 AU - Oftadeh, Mohsen AU - Fereidoonnezhad, Masood AU - Aliyan, Mina AU - Aliyan, Fariba AD - Chemistry Department, Payame Noor University, 19395-4697 Tehran, Iran AD - ‎Research Center of Marine Pharmaceutical Science, Ahvaz Jundishahpour University of Medical Science, Ahvaz, ‎Iran AD - Payame Noor University AD - ‎3Department of Medicinal Chemistry, School of Pharmacy, Ahvaz Jundishapur University of Medical Sciences, ‎Ahvaz, Iran Y1 - 2019 PY - 2019 VL - 7 IS - Issue 4. pp. 230-306, Serial No. 25 SP - 272 EP - 284 KW - In silico-screening KW - xanthohumol KW - cytotoxicity activity KW - molecular docking KW - thioredoxin ‎reductase KW - active site cavity.‎ DO - 10.30473/icc.2019.43933.1507 N2 - 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.‎ UR - https://icc.journals.pnu.ac.ir/article_5565.html L1 - https://icc.journals.pnu.ac.ir/article_5565_95464b14f62adb65f59090bb4dd0d0f3.pdf ER -