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Molecular docking studies on xanthohumol derivatives as novel anticancer agents
Journal: Iranian Chemical Communication (Vol.7, No. 4)Publication Date: 2019-07-01
Authors : Mohsen Oftadeh; Masood Fereidoonnezhad; Mina Aliyan; Fariba Aliyan;
Page : 432-444
Keywords : In silico-screening; xanthohumol; cytotoxicity activity; Molecular docking; thioredoxin reductase; active site cavity.;
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Abstract
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.
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Last modified: 2019-06-26 14:31:28