Title of article :
Molecular docking studies on xanthohumol derivatives as novel anticancer agents
Author/Authors :
Oftadeh ، Mohsen - Payame Noor University , Fereidoonnezhad ، Masood - Ahvaz Jundishahpour University of Medical Science , Aliyan ، Mina - Payame Noor University , Aliyan ، Fariba - Ahvaz Jundishapur University of Medical Sciences
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 the 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 the essential interactions with thioredoxin reductase.
Keywords :
In silico , screening , xanthohumol , cytotoxicity activity , molecular docking , thioredoxin reductase , active site cavity
Journal title :
Iranian Chemical Communication
Journal title :
Iranian Chemical Communication
