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<p>Uncoupling protein 1 (UCP1) plays a crucial role in thermogenesis and energy homeostasis, making it a promising therapeutic target for obesity and metabolic disorders. This study employs computational approaches, including molecular docking and molecular dynamics (MD) simulations, to identify potential UCP1 activators from natural compounds and other chemical libraries. Virtual screening of FDA-approved drugs, experimental compounds, and traditional Chinese medicine (TCM) revealed several high-affinity ligands, with Venetoclax and PD006556 exhibiting the strongest binding affinities. Among natural compounds, Epigallocatechin gallate (EGCG) showed the most favorable interaction with UCP1, supported by stable RMSD profiles and strong binding energy calculations using MM-PBSA. The ADMET analysis evaluated the pharmacokinetic and toxicity characteristics of these compounds, revealing that despite its significant solvation penalty, EGCG exhibited favorable bioavailability. The findings suggest that EGCG and PD006556 are potent UCP1 activators, offering potential therapeutic avenues for obesity treatment. This study underscores the utility of computational methods in accelerating drug discovery and provides a foundation for future experimental validation and therapeutic development.</p>

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Computational insights into human UCP1 activation by wide virtual screening as new anti-obesity: a study utilizing molecular docking and molecular dynamics simulations

  • 期刊论文

  • 发表日期：

    2025年5月14日

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  • Esmail Karami,
  • Fatemeh Rostamkhani,
  • Maasoume Abdollahi,
  • Mohamadreza Ahmadifard

摘要

Uncoupling protein 1 (UCP1) plays a crucial role in thermogenesis and energy homeostasis, making it a promising therapeutic target for obesity and metabolic disorders. This study employs computational approaches, including molecular docking and molecular dynamics (MD) simulations, to identify potential UCP1 activators from natural compounds and other chemical libraries. Virtual screening of FDA-approved drugs, experimental compounds, and traditional Chinese medicine (TCM) revealed several high-affinity ligands, with Venetoclax and PD006556 exhibiting the strongest binding affinities. Among natural compounds, Epigallocatechin gallate (EGCG) showed the most favorable interaction with UCP1, supported by stable RMSD profiles and strong binding energy calculations using MM-PBSA. The ADMET analysis evaluated the pharmacokinetic and toxicity characteristics of these compounds, revealing that despite its significant solvation penalty, EGCG exhibited favorable bioavailability. The findings suggest that EGCG and PD006556 are potent UCP1 activators, offering potential therapeutic avenues for obesity treatment. This study underscores the utility of computational methods in accelerating drug discovery and provides a foundation for future experimental validation and therapeutic development.