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Molecular docking studies on xanthohumol derivatives as novel anticancer agents | ||
| Iranian chemical communication | ||
| مقاله 9، دوره 7، Issue 4. pp. 230-306, Serial No. 25، دی 2019، صفحه 272-284 اصل مقاله (1.1 M) | ||
| نوع مقاله: Original Research Article | ||
| شناسه دیجیتال (DOI): 10.30473/icc.2019.43933.1507 | ||
| نویسندگان | ||
| Mohsen Oftadeh* 1؛ Masood Fereidoonnezhad2؛ Mina Aliyan3؛ Fariba Aliyan4 | ||
| 1Chemistry Department, Payame Noor University, 19395-4697 Tehran, Iran | ||
| 2‎Research Center of Marine Pharmaceutical Science, Ahvaz Jundishahpour University of Medical Science, Ahvaz, ‎Iran | ||
| 3Payame Noor University | ||
| 4‎3Department of Medicinal Chemistry, School of Pharmacy, Ahvaz Jundishapur University of Medical Sciences, ‎Ahvaz, Iran | ||
| چکیده | ||
| 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. | ||
| کلیدواژه‌ها | ||
| In silico-screening؛ xanthohumol؛ cytotoxicity activity؛ molecular docking؛ thioredoxin reductase؛ active site cavity. | ||
| مراجع | ||
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