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<p>Taraxerol is a naturally occurring pentacyclic triterpenoid with a wide range of pharmacological activities, including anti-inflammatory, antimicrobial, antitumor, and antidiabetic effects. Due to its potential therapeutic applications, especially in cancer treatment, understanding its molecular interactions and properties is crucial for drug candidates. Its potential ability to interact with key targets, such as the androgen receptor, highlights its promise as a candidate for targeted therapies, including prostate cancer. All theoretical calculations were conducted using density functional theory. Atomic coordinates were obtained from the crystal structure, and the molecule was analyzed in different environments, including the solid state, gas phase, and water (implicitly modeled). Frontier molecular orbital (HOMO and LUMO) energies were calculated to derive chemical reactivity descriptors and evaluate the influence of the environment on the compound’s stability and reactivity. Pharmacophore modeling was performed, and molecular docking simulations were carried out. Theoretical analyses confirm taraxerol’s chemical stability and controlled reactivity, essential for selective target interactions. Reactivity descriptors and MEP maps reveal its capacity for polar/nonpolar binding, while its rigid backbone enhances docking precision in hydrophobic receptor cavities. Molecular docking identified binding affinity via hydrophobic contacts and a key hydrogen bond, and potential hormone-modulatory potential. These results underscore taraxerol’s promise as a lead compound for drug development.</p>

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Supramolecular environment and androgen receptor binding of taraxerol: from molecular structure to potential bioactivity function

  • 期刊论文

  • 发表日期：

    2025年8月23日

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  • Lara L. G. C. Rodrigues,
  • Vitor S. Duarte,
  • Antônio S. N. Aguiar,
  • Vitória A. M. Silva,
  • Hamilton B. Napolitano,
  • Leonardo L. Borges

摘要

Taraxerol is a naturally occurring pentacyclic triterpenoid with a wide range of pharmacological activities, including anti-inflammatory, antimicrobial, antitumor, and antidiabetic effects. Due to its potential therapeutic applications, especially in cancer treatment, understanding its molecular interactions and properties is crucial for drug candidates. Its potential ability to interact with key targets, such as the androgen receptor, highlights its promise as a candidate for targeted therapies, including prostate cancer. All theoretical calculations were conducted using density functional theory. Atomic coordinates were obtained from the crystal structure, and the molecule was analyzed in different environments, including the solid state, gas phase, and water (implicitly modeled). Frontier molecular orbital (HOMO and LUMO) energies were calculated to derive chemical reactivity descriptors and evaluate the influence of the environment on the compound’s stability and reactivity. Pharmacophore modeling was performed, and molecular docking simulations were carried out. Theoretical analyses confirm taraxerol’s chemical stability and controlled reactivity, essential for selective target interactions. Reactivity descriptors and MEP maps reveal its capacity for polar/nonpolar binding, while its rigid backbone enhances docking precision in hydrophobic receptor cavities. Molecular docking identified binding affinity via hydrophobic contacts and a key hydrogen bond, and potential hormone-modulatory potential. These results underscore taraxerol’s promise as a lead compound for drug development.