1st International and 10th National Iranian Conference on Bioinformatics
Home Accepted Papers
Molecular Docking Studies of Vitamin K Epoxide Reductase Subunit1
Paper ID : 1424-ICB10
Authors:
Fatemeh Rahimi *1, سید مجتبی قوامی2
1rozitarahimi1374@gmail.com
2گروه باغبانی، دانشکده کشاورزی، دانشگاه ایلام، ایلام، ایران
Abstract:
Vitamin K Epoxide Reductase (VKOR) is a membrane protein that regenerates Vitamin K 2,3-epoxide and converts vitamin K to vitamin K hydroquinone by enzymatic catalysis [1]. Considering the importance of VKORC1 protein in several diseases and its importance as the target of many protein complex inhibitory antagonists in the prevention and treatment of thromboembolic diseases, cardiovascular diseases and myocardial infarction, docking studies and evaluation of the binding and efficacy of existing drugs affecting this protein are of particular importance. Common drugs for this protein include Warfarin, Brodifacoum, Phenindione, and Cholorophacinone [2]. It seems that docking and the study of protein-ligand binding on VKORC1 protein with the aim of evaluating available drugs in the market, can have a significant impact on the promotion of drug discovery studies. For this purpose docking of VKORC1 with each drug done by AutoDock software. By comparing the energy of the best conformation from each cluster for various VKORC1 protein antagonists and Vitamin K Epoxide, it was found that the best drugs in inhibiting this receptor and subsequently preventing related diseases, are Brodifacoum, Chlorophacinone, Warfarin and Phenindione, respectively. Also, all of these drugs bind with more binding energy than the main protein ligand (Vitamin K Epoxide), which indicates the effectiveness of all these drugs. This could be due to an increase in the number of amino acids involved in binding at the active site of the enzyme based on information from comparisons in Ligplus software.
Keywords:
Molecular Docking; VKORC1; AutoDock; Brodifacoum; Chlorophacinone
Status : Paper Accepted (Poster Presentation)