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Molecular docking analysis of PPARγ antagonists for obesity associated diabetes management

Aftab Ahmad1,1, Anwar A Alghamdi1,1

  • 1Health Information Technology Department, The Applied College, King Abdulaziz University, Jeddah, Saudi Arabia.

Bioinformation
|October 27, 2023
PubMed

Insights

Researchers screened 2,320 compounds to find new obesity treatments targeting PPARγ (peroxisome proliferator-activated receptor gamma). Four compounds showed strong binding affinity, meeting ADMET criteria for potential drug development.

Area of Science:

  • Metabolic disorders
  • Pharmacology
  • Drug discovery

Background:

  • Obesity is a global metabolic disorder with increasing prevalence.
  • Peroxisome proliferator-activated receptor gamma (PPARγ) is key in metabolism, insulin sensitivity, and adipogenesis.
  • PPARγ is a critical therapeutic target for obesity and related conditions.

Purpose of the Study:

  • To identify novel compounds with strong binding affinity to PPARγ.
  • To evaluate potential drug candidates for obesity treatment.

Main Methods:

  • In silico screening of 2,320 bioactive compounds against the PPARγ protein.
  • Assessment of binding affinity and identification of common amino acid residue interactions.
  • Evaluation of ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) criteria.

Main Results:

  • Four compounds (Z1982689600, Z2235802137, Z2235801970, Z2037275165) exhibited high binding affinities (-12.1 to -11.4 kcal/mol), exceeding the control's affinity (-10.5 kcal/mol).
  • These compounds demonstrated significant interactions with PPARγ, sharing common residues with the control.
  • All identified compounds satisfied ADMET criteria.

Conclusions:

  • The identified compounds show promise as PPARγ antagonists for managing obesity-related diabetes.
  • Further research is necessary to optimize compound efficacy in laboratory settings.
Keywords:
ADMETObesityPPARγbioactive compounds

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