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<p>Hypertension remains a major global health challenge, with oxidative stress playing a pivotal role in its pathogenesis and complications. In this study, six naturally-occurring xanthones isolated from <i>Securidaca longepedunculata</i> roots were evaluated for their dual-action potential against hypertension via molecular docking with Cu-Zn superoxide dismutase (SOD, PDB: 2C9V), angiotensin-converting enzyme (ACE, PDB: 5AMB) and the L-type calcium channel (Cav1.1, PDB: 6JP5). All xanthones exhibited strong binding affinities to SOD (docking scores: − 8.0 to − 7.3&#xa0;kcal/mol), demonstrating potential for enzyme interaction, though with lower scores than the reference compound quercetin (− 9.0&#xa0;kcal/mol) which is known to modulate SOD activity. 2D interaction analyses revealed that xanthones engage SOD through hydrogen bonds and π-alkyl/π-sulfur interactions with key residues, showing binding modes which are sharing some similarities with quercetin’s interaction pattern. All xanthones showed higher affinity to ACE with docking scores between − 8.3 and − 7.4&#xa0;kcal/mol compared to captopril (− 5.7&#xa0;kcal/mol). Several xanthones also demonstrated high binding to Cav1.1, comparable to or exceeding nifedipine. ADMET profiling predicted favorable oral bioavailability and low toxicity for all compounds. These computational results provide a molecular rationale for the traditional antihypertensive use of <i>S. longepedunculata</i> and highlight its xanthones as promising dual-action scaffolds for further experimental drug development.</p> Graphical abstract <p></p>

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Molecular docking and ADMET profiling of xanthones from Securidaca longepedunculata targeting oxidative stress in hypertension

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年1月8日

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  • Janvier Hinmara Tina,
  • Cyrille Ngoufack Tagousop,
  • Herve Landry Ketsemen,
  • Jean Noël Nyemb,
  • Syeda Abida Ejaz,
  • Hafiz Muhammad Attaullah,
  • Abel Joël Yaya Gbaweng,
  • Céline Henoumont,
  • Sophie Laurent,
  • Emmanuel Talla

摘要

Hypertension remains a major global health challenge, with oxidative stress playing a pivotal role in its pathogenesis and complications. In this study, six naturally-occurring xanthones isolated from Securidaca longepedunculata roots were evaluated for their dual-action potential against hypertension via molecular docking with Cu-Zn superoxide dismutase (SOD, PDB: 2C9V), angiotensin-converting enzyme (ACE, PDB: 5AMB) and the L-type calcium channel (Cav1.1, PDB: 6JP5). All xanthones exhibited strong binding affinities to SOD (docking scores: − 8.0 to − 7.3 kcal/mol), demonstrating potential for enzyme interaction, though with lower scores than the reference compound quercetin (− 9.0 kcal/mol) which is known to modulate SOD activity. 2D interaction analyses revealed that xanthones engage SOD through hydrogen bonds and π-alkyl/π-sulfur interactions with key residues, showing binding modes which are sharing some similarities with quercetin’s interaction pattern. All xanthones showed higher affinity to ACE with docking scores between − 8.3 and − 7.4 kcal/mol compared to captopril (− 5.7 kcal/mol). Several xanthones also demonstrated high binding to Cav1.1, comparable to or exceeding nifedipine. ADMET profiling predicted favorable oral bioavailability and low toxicity for all compounds. These computational results provide a molecular rationale for the traditional antihypertensive use of S. longepedunculata and highlight its xanthones as promising dual-action scaffolds for further experimental drug development.

Graphical abstract