Related Experiment Video

Updated: May 11, 2025

Determination of the Relative Potency of an Anti-TNF Monoclonal Antibody mAb by Neutralizing TNF Using an In Vitro Bioanalytical Method
16:07

Determination of the Relative Potency of an Anti-TNF Monoclonal Antibody mAb by Neutralizing TNF Using an In Vitro Bioanalytical Method

Published on: September 16, 2017

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PPI networking, in-vitro expression analysis, virtual screening, DFT, and molecular dynamics for identifying natural

Yogaswaran Velmurugan1, Nandhini Chakkarapani1, Sathan Raj Natarajan2

  • 1Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai, Tamil Nadu, 600025, India.

Molecular Diversity
|April 19, 2025
PubMed

Insights

This study identifies Tumor Necrosis Factor-alpha (TNF-α) as a therapeutic target for rheumatoid arthritis (RA). Cassamedine, a compound from Indian medicinal plants, shows potential as a drug candidate for RA treatment.

Area of Science:

  • Immunology
  • Computational Biology
  • Pharmacology

Background:

  • Rheumatoid arthritis (RA) is a severe autoimmune disease impacting bone health, with unknown etiology but linked to smoking, genetics, and environmental factors.
  • Identifying novel therapeutic targets is crucial for managing RA progression and improving patient outcomes.

Purpose of the Study:

  • To identify a potential therapeutic target for rheumatoid arthritis (RA) using protein-protein interaction (PPI) network analysis.
  • To discover a lead-like molecule from Indian medicinal plants for the identified target through virtual screening.
  • To validate the stability and binding efficacy of the lead molecule with the target.

Main Methods:

  • Protein-protein interaction (PPI) network analysis to identify RA therapeutic targets.
  • Virtual screening of the Indian Medicinal Plants Phytochemistry and Therapeutics database for lead molecules.
  • Molecular docking, quantum mechanics (DFT), molecular dynamics simulations, and MMPBSA calculations for stability and binding assessment.

Main Results:

  • Tumor Necrosis Factor-alpha (TNF-α) was identified as a potential therapeutic target for RA via networking analysis and validated in vitro.
  • Cassamedine was identified as a lead molecule from 17,967 compounds against TNF-α.
  • Molecular dynamics and QM/MM-DFT confirmed the stability and binding affinity of Cassamedine with TNF-α.

Conclusions:

  • TNF-α represents a promising therapeutic target for rheumatoid arthritis.
  • Cassamedine, derived from Indian medicinal plants, demonstrates significant potential as a novel drug candidate for RA treatment.
  • Computational methods effectively identified and validated a potential drug-target interaction for RA therapy.
Keywords:
DFT and MD simulationsPPI networkingRATNF-αVirtual screening

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