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Abstract <p>Deoxyelephantopin (DET), a sesquiterpene lactone derived from <i>Elephantopus scaber</i>, exhibits significant pharmacological potential, particularly against cancer-related inflammation and neuroinflammation. This study evaluates DET’s drug-likeness through in silico ADMET profiling and molecular docking analyses. ADMET properties were predicted using the SwissADME platform, while molecular docking was performed using AutoDock tools to assess DET’s interaction with target proteins. The results indicated that DET possesses favorable pharmacokinetic attributes, including high gastrointestinal absorption, moderate blood-brain barrier permeability, and non-substrate classification for P-glycoprotein, suggesting enhanced cellular retention. Additionally, DET showed no inhibitory effects on key cytochrome P450 enzymes, minimizing the risk of drug-drug interactions. Toxicity predictions suggested low mutagenicity and hepatotoxicity, enhancing its safety profile. Docking studies revealed strong binding affinities of DET with the Cryo-EM structure of the tavapadon-bound D1 dopamine receptor and mini-Gs complex (PDB ID: 7 × 2D) and the human D2 dopamine receptor (PDB ID: 7JVR). Key interactions included hydrogen bonding, Van der Waals forces, and π-σ interactions, contributing to binding stability and specificity. Collectively, these findings support DET as a promising lead compound for drug development, warranting further experimental validation and structural optimization to enhance its therapeutic efficacy.</p> Graphical Abstract <p></p>

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Deoxyelephantopin as a Dual-Target Ligand: ADMET-Based Target, in Silico Binding insights with Dopamine D1 and D2 Receptor

  • 期刊论文

  • 发表日期：

    2025年9月8日

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  • Ananya Priyadarshni,
  • Ankit Rathi,
  • Kundan Singh Bora,
  • Hitesh Kumar Dewangan,
  • Ritika Sharma

摘要

Abstract

Deoxyelephantopin (DET), a sesquiterpene lactone derived from Elephantopus scaber, exhibits significant pharmacological potential, particularly against cancer-related inflammation and neuroinflammation. This study evaluates DET’s drug-likeness through in silico ADMET profiling and molecular docking analyses. ADMET properties were predicted using the SwissADME platform, while molecular docking was performed using AutoDock tools to assess DET’s interaction with target proteins. The results indicated that DET possesses favorable pharmacokinetic attributes, including high gastrointestinal absorption, moderate blood-brain barrier permeability, and non-substrate classification for P-glycoprotein, suggesting enhanced cellular retention. Additionally, DET showed no inhibitory effects on key cytochrome P450 enzymes, minimizing the risk of drug-drug interactions. Toxicity predictions suggested low mutagenicity and hepatotoxicity, enhancing its safety profile. Docking studies revealed strong binding affinities of DET with the Cryo-EM structure of the tavapadon-bound D1 dopamine receptor and mini-Gs complex (PDB ID: 7 × 2D) and the human D2 dopamine receptor (PDB ID: 7JVR). Key interactions included hydrogen bonding, Van der Waals forces, and π-σ interactions, contributing to binding stability and specificity. Collectively, these findings support DET as a promising lead compound for drug development, warranting further experimental validation and structural optimization to enhance its therapeutic efficacy.

Graphical Abstract