Summary of - Molecular docking and dynamics approach to in silico drug repurposing for inflammatory bowels disease by targeting TNF alpha

Document Type

Article

Abstract

Study Background: The research presented titled “Molecular docking and dynamics approach to in silico drug repurposing for inflammatory bowels disease by targeting TNF alpha” by Debojyoti Halder, Subham Das, Alex Joseph, and R. S. Jeyaprakash was centered to repurpose FDA approved drugs for the treatment of Inflammatory Bowel`s Disease (IBD) by in silico methodologies. The in silico methodologies include protein selection and its energy minimization, molecular docking, free binding energy analysis, induced fit docking, molecular dynamics simulation, and bioisosteric replacement. All the methodologies will be utilized to identify hit molecule from the FDA approved database.

Research Goal and Hypothesis:

One of the major target of IBD is TNFα, which was utilized for the virtual screening of US-FDA-approved drugs for its repurposing using the in silico method.

Methodological Approach:

  1. Protein Selection and energy minimization
  2. Molecular Docking and MMGBSA calculations
  3. Induced Fit Docking analysis
  4. Molecular Dynamics simulation
  5. Bioisosteric replacement to get new hit molecules and further molecular docking.

Research and Discoveries: Two of the most promising molecules, ZINC000003830957 (Iopromide) and ZINC000003830635 (Deferoxamine), were identified as hit molecules for the treatment of IBD targeting TNFα and further bioisosteric replacement provided new insights to get novel molecules for the selective inhibition of TNFα.

Publication Date

2023

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