Journal of Molecular Imaging & Dynamics
Open Access

Sushmita Pradhan

Publications

• Research Article
  Comparative Study on the Binding Affinity of Methimazole and Propylthiouracil to Thyroid Peroxidase as an Anti-Thyroid Drug: An Insilico Approach
  Author(s): Sushmita Pradhan, Himakshi Sarma, Barsha Bharadwaz and Venkata Satish Kumar Mattaparthi* Sushmita Pradhan, Himakshi Sarma, Barsha Bharadwaz and Venkata Satish Kumar Mattaparthi*
  
  Graves? disease (GD), an autoimmune disorder, scars majority of women worldwide, causing hyperthyroidism, Graves?s ophthalmopathy and goitre. Thyroid Peroxidase (TPO) is an active target of anti-thyroid drugs, Methimazole and Propylthiouracil, which inhibit the enzyme function of catalysing the thyroid hormones synthesis. Most of the protein-drug interaction studies so far have been focussed mainly at in vivo level, or by using Myeloperoxidase and Lactose peroxidases as TPO surrogates for the same. This makes the molecular interaction of TPO with the drugs crucial to understand. In this study, we used the molecular dynamics (MD) to study the molecular interaction differences between TPO201-500 and both drugs. The binding free energy calculation done using Molecular Mechanics Poisson?Boltzmann (MM-PBSA) and generalized Born and surface area continuum solvation (GBSA) results indicated tha.. View More»
  DOI: 10.4172/2155-9937.1000131

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