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Lead compound design for TPR/COX dual inhibition

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Abstract

The modes of action of TxA2 antagonists and COX-2 inhibitors were studied utilizing flexible ligand docking with postdocking minimization and ab initio interaction energy calculations. The resulting increased understanding of their binding interactions led to the design of a lead compound with chemical moieties that allowed efficient binding to both the thromboxane receptor and the COX-2 enzyme. This compound is derived from allicin, a natural component of garlic, and is a good starting point for the development of anti-inflammatory drugs with fewer side effects or improved cardiovascular drugs.

Lead compound design for TPR/COX dual inhibition

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Authors and Affiliations

  1. Department of Chemistry, University Institute of Engineering and Technology, CSJM University, Kanpur, 208024, India

    Abhay Krishna & Arpita Yadav

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  1. Abhay Krishna
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  2. Arpita Yadav
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Correspondence to Abhay Krishna or Arpita Yadav.

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Krishna, A., Yadav, A. Lead compound design for TPR/COX dual inhibition. J Mol Model 18, 4397–4408 (2012). https://doi.org/10.1007/s00894-012-1435-y

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  • DOI: https://doi.org/10.1007/s00894-012-1435-y

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