Scholarlink

<p>Physic nut (<i>Jatropha curcas</i>) is a plant traditionally used as an antidiabetic. The pharmacological effects arise from its secondary metabolites. This study aims to clarify the interactions between compounds, targets, diseases, and disease pathways through a pharmacological network and molecular docking-based approach for the treatment of Diabetes Mellitus (DM). The compounds of <i>J. curcas</i> were retrieved based on literature reviews, then absorption parameters were calculated in accordance with Lipinski’s Rule of Five (LRoF). Compounds eligible for the LRoF criteria were analysed for pharmacological networks, gene ontology (GO), and molecular docking investigations (ligand-receptor interactions). Analysis of <i>J. curcas</i> components indicates that 47 out of 104 compounds meet the absorption criteria. As many as 16 out of 47 compounds are directly related to DM. The compounds’ main targets in the pharmacological network of diabetes mellitus, based on network topology, include jatrophalactam, migration inhibitory factor (MIF), diabetic complications, and insulin resistance. In GO analysis, the parameters of biological process (BP), cellular component (CC), molecular function (MF), and disease pathway of Kyoto Encyclopaedia of Genes and Genomes (KEGG) unveil the significant role of monoamine transporters, cell membranes, dopamine activity, and metabolic pathways. The molecular docking of the ligand receptors heudelotinone (ACHE), jatrogrossidione (PDE5A), 17α-hydroxypregnenolone (CISD1), and princepin (CA7) produced binding affinities of − 11.2&#xa0;kcal/mol, − 10.1&#xa0;kcal/mol, − 8.3&#xa0;kcal/mol, and − 8.3&#xa0;kcal/mol, respectively. This study employs pharmacological networks and molecular docking techniques to decipher the mechanisms of diabetes mellitus treatment with <i>J. curcas</i> compounds.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Pharmacological mechanisms of active compounds from Jatropha curcas in the treatment of diabetes mellitus (DM): an integrated analysis combining network pharmacology and molecular docking approaches

  • 期刊论文

  • 发表日期：

    2025年9月12日

查看全文
  • Reny Syahruni,
  • Abdul Halim Umar,
  • Wahyu Hendrarti,
  • Michrun Nisa,
  • Filadelfia Audrey

摘要

Physic nut (Jatropha curcas) is a plant traditionally used as an antidiabetic. The pharmacological effects arise from its secondary metabolites. This study aims to clarify the interactions between compounds, targets, diseases, and disease pathways through a pharmacological network and molecular docking-based approach for the treatment of Diabetes Mellitus (DM). The compounds of J. curcas were retrieved based on literature reviews, then absorption parameters were calculated in accordance with Lipinski’s Rule of Five (LRoF). Compounds eligible for the LRoF criteria were analysed for pharmacological networks, gene ontology (GO), and molecular docking investigations (ligand-receptor interactions). Analysis of J. curcas components indicates that 47 out of 104 compounds meet the absorption criteria. As many as 16 out of 47 compounds are directly related to DM. The compounds’ main targets in the pharmacological network of diabetes mellitus, based on network topology, include jatrophalactam, migration inhibitory factor (MIF), diabetic complications, and insulin resistance. In GO analysis, the parameters of biological process (BP), cellular component (CC), molecular function (MF), and disease pathway of Kyoto Encyclopaedia of Genes and Genomes (KEGG) unveil the significant role of monoamine transporters, cell membranes, dopamine activity, and metabolic pathways. The molecular docking of the ligand receptors heudelotinone (ACHE), jatrogrossidione (PDE5A), 17α-hydroxypregnenolone (CISD1), and princepin (CA7) produced binding affinities of − 11.2 kcal/mol, − 10.1 kcal/mol, − 8.3 kcal/mol, and − 8.3 kcal/mol, respectively. This study employs pharmacological networks and molecular docking techniques to decipher the mechanisms of diabetes mellitus treatment with J. curcas compounds.