Scholarlink

<p>Polycystic ovary syndrome (PCOS) is a multifactorial endocrine disorder with complex pathophysiology involving reproductive and metabolic dysfunctions. This study investigates the therapeutic potential of <i>Mondia whitei</i>, a traditional African medicinal plant, against PCOS using an integrative in silico approach combining network pharmacology, molecular docking, and quantitative structure–activity relationship (QSAR) modelling. Fifteen bioactive phytochemicals from <i>M. whitei</i> were retrieved from PubChem and prepared for docking using PyRx and OpenBabel. Target proteins APEX1 and HSP90AA1, identified via network pharmacology, were sourced from the Protein Data Bank and optimized using Schrodinger’s protein preparation tools. Docking simulations revealed that 5-Chloropropacin, Yohimbine, and Loliolide exhibited strong binding affinities with APEX1, compared to the standard drug Lucanthone. For HSP90AA1, although SNX-5422 showed superior binding, Yohimbine and 5-chloropropacin demonstrated notable interactions. Hydrogen bonding and hydrophobic interactions, facilitated by key amino acid residues, contributed to the stability of these complexes when observed at 500&#xa0;ns simulation. Network pharmacology analysis revealed 191 intersecting targets between <i>M. whitei</i> compounds and PCOS-related proteins, with HSP90AA1, APP, and PRKCA emerging as central nodes in the protein–protein interaction network. QSAR modeling, based on known inhibitors from ChEMBL, predicted pIC<sub>50</sub> values for the best docked compounds, confirming Loliolide’s have potential for druggable lead against APEX1 and Yohimbine’s as druggable lead against HSP90AA1. These findings suggest that <i>M. whitei</i> harbours promising multi-target phytochemicals that can be tested for key proteins implicated in PCOS and this needs to be further validated experimentally for development of plant-based therapeutics.</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

Unveiling the therapeutic potential of Mondia whitei (Hook.f.) skeels in polycystic ovary syndrome via network pharmacology and molecular docking

  • 期刊论文

  • 发表日期：

    2026年6月20日

查看全文
  • Akingbolabo Daniel Ogunlakin,
  • Owona Pascal Emmanuel,
  • Christopher B. Olowosoke,
  • Adeleye Adegboyega Edema,
  • Ahamefula Ansalm Ahuchaogu,
  • Caleb Joel Nwaogwugwu,
  • Seun Elizabeth Kuyoro,
  • Abdullahi Adeyemi Adegoke,
  • Tope Abraham Ibisanmi,
  • Mubo Adeola Sonibare,
  • Enitan Omobolanle Adesanya,
  • Ajibola David Adelakun,
  • Oluwafemi Adeleke Ojo,
  • Mojisola Abosede Bayode,
  • Oluyomi Stephen Adeyemi

摘要

Polycystic ovary syndrome (PCOS) is a multifactorial endocrine disorder with complex pathophysiology involving reproductive and metabolic dysfunctions. This study investigates the therapeutic potential of Mondia whitei, a traditional African medicinal plant, against PCOS using an integrative in silico approach combining network pharmacology, molecular docking, and quantitative structure–activity relationship (QSAR) modelling. Fifteen bioactive phytochemicals from M. whitei were retrieved from PubChem and prepared for docking using PyRx and OpenBabel. Target proteins APEX1 and HSP90AA1, identified via network pharmacology, were sourced from the Protein Data Bank and optimized using Schrodinger’s protein preparation tools. Docking simulations revealed that 5-Chloropropacin, Yohimbine, and Loliolide exhibited strong binding affinities with APEX1, compared to the standard drug Lucanthone. For HSP90AA1, although SNX-5422 showed superior binding, Yohimbine and 5-chloropropacin demonstrated notable interactions. Hydrogen bonding and hydrophobic interactions, facilitated by key amino acid residues, contributed to the stability of these complexes when observed at 500 ns simulation. Network pharmacology analysis revealed 191 intersecting targets between M. whitei compounds and PCOS-related proteins, with HSP90AA1, APP, and PRKCA emerging as central nodes in the protein–protein interaction network. QSAR modeling, based on known inhibitors from ChEMBL, predicted pIC50 values for the best docked compounds, confirming Loliolide’s have potential for druggable lead against APEX1 and Yohimbine’s as druggable lead against HSP90AA1. These findings suggest that M. whitei harbours promising multi-target phytochemicals that can be tested for key proteins implicated in PCOS and this needs to be further validated experimentally for development of plant-based therapeutics.