How does fatty acid influence anti-thyroid drugs binding and specificity toward protein human serum albumin? A blind docking simulation study

Journal of Chemical Sciences

Nikhil Guchhait¹  Bijan K Paul1 2¹ 

[1] Department of Chemistry, University of Calcutta, 92 A P C Road, Kolkata 700009, India$$

关键词: Anti-thyroid drugs;    human serum albumin;    fatty acid;    binding specificity;    blind docking simulation.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

This study reports an AutoDock-based blind docking simulation investigation to characterize the binding interaction of a series of anti-thyroid drugs (2-mercapto-1-methylimidazole (MMI), 2-thiouracil (TU), 6-methyl-2-thiouracil (MTU), 6-𝑛-propyl-2-thiouracil (PTU) with a model plasma protein Human SerumAlbumin (HSA) in the presence and absence of fatty acid (FA). The drug-protein binding efficiency is characterized in terms of binding free energy and the association constant (Ka, which is estimated as the reciprocal of the inhibition constant, Ki) of the drugs to the transport protein. The study also unveils the substantial impact of the presence of fatty acid (FA) on the binding interaction process. It is shown that in the presence of FA the drug-protein binding efficiency is markedly enhanced (except for MTU) and the binding location is changed. Hydrogen bonding interaction appears to play a governing role in the process of FA-induced modifications of binding efficiency and location.

【 授权许可】

Unknown