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

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      https://www.ias.ac.in/article/fulltext/jcsc/126/06/1929-1939

    • Keywords

       

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

    • Abstract

       

      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.

    • Author Affiliations

       

      Bijan K Paul1 2 Nikhil Guchhait1

      1. Department of Chemistry, University of Calcutta, 92 A P C Road, Kolkata 700009, India
      2. Department of Chemistry and Biochemistry, University of Colorado Boulder, Colorado 80309, United States
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