{"id":196,"title":"Exploration of vetiver-derived compounds for addressing remedy against male infertility using in silco approach","title_zh":"基于计算机模拟探索香根草来源化合物治疗男性不育的潜力","url":"https://pubmed.ncbi.nlm.nih.gov/42969990","doi":"10.4103/ijp.ijp_151_26","pmid":"42969990","journal":"Indian J Pharmacol","kind":"paper","lang":"en","published_at":"2026-11-02T00:00:00+00:00","fetched_at":"2026-11-08T03:43:57+00:00","authors":["Mohapatra S","Preethika A","Raja S","Rani RJ"],"primary_topic":"male","topics":[{"slug":"male","score":4.0,"hits":["male infertility"]},{"slug":"art-clinical","score":4.0,"hits":["infertility"]},{"slug":"contraception-health","score":1.0,"hits":["reproductive health"]}],"topic_score":4.0,"preference_score":0.0,"preference_labels":[],"llm_score":52.0,"final_score":52.0,"score_dims":{"novelty":55,"rigor":35,"impact":35,"relevance":60,"translation":30},"recommend_reason":"提供香根草来源化合物及潜在靶点的计算筛选线索，但缺乏湿实验验证，与辅助生殖临床决策距离较远，适合浏览而非重点阅读。","keywords":["香根草","男性不育","分子对接","ADME","网络药理学","计算机模拟"],"selected":0,"story_id":197,"llm_provider":"deepseek","llm_model":"deepseek-flash","llm_effort":"low","source_key":"pubmed-gametes","source_name":"PubMed · 配子与性腺","source_tier":1,"mention_count":1,"has_interpretation":false,"journal_key":null,"journal_tier":"unknown","journal_if":null,"is_mock":false,"summary_zh":"该研究采用ADME预测、蛋白互作网络、生物活性与毒性评估及分子对接和动力学模拟，从香根草120种化合物中优先筛选酚类衍生物。Channaine（配体-4）显示91.2%肠道吸收、较低毒性，并与NFE2L2、KLF5、NFKB1具有较强结合，模拟提示蛋白-配体相互作用稳定。作者认为香根草提取物对男性不育具治疗潜力，但结果仅为计算预测，尚需实验与临床验证。","summary":"BACKGROUND: The rising prevalence of reproductive disorders, including male infertility, necessitates innovative therapeutic strategies. Plant-based extracts, particularly those from Chrysopogon zizanioides (vetiver plant), have emerged as promising candidates. This study employs in silico methodologies to evaluate the therapeutic potential of vetiver-derived compounds against male infertility. This research aims to investigate the pharmacokinetic profiles, bioactivity, toxicity, and molecular interactions of vetiver compounds with proteins implicated in male reproductive health. MATERIALS AND METHODS: The study integrates Absorption, Distribution, Metabolism, and Excretion (ADME) predictions, protein-protein interaction (PPI) analysis, bioactivity and toxicity evaluations, and molecular docking and simulation studies to assess therapeutic viability. ADME tools analyzed the pharmacokinetic profiles of vetiver compounds. Network pharmacology approaches and PPI analysis mapped interactions with target proteins. Bioactivity and toxicity assessments ensured compound safety and efficacy. Molecular docking and simulations examined the binding affinities and dynamic interactions of selected compounds with target proteins. RESULTS: Out of 120 screened compounds, phenolic derivatives were prioritized. Channaine (Ligand-4) exhibited strong therapeutic potential, with 91.2% intestinal absorption, favorable tissue distribution (Vdss: 1.214 log L/kg), and low toxicity (lethal dose 50%: 2.953 mol/kg). Docking revealed strong binding affinities with Nuclear Factor Erythroid 2-Related Factor 2 (NFE2 L2) (-7.4 kcal/mol), Krüppel-like factor (KLF5) (-4.4 kcal/mol), and Nuclear Factor Kappa B Subunit 1 (NFKB 1) (-7.0 kcal/mol). CONCLUSION: Simulations confirmed stable protein-ligand interactions, supporting its therapeutic promise. Vetiver extracts show significant potential for treating male infertility, offering favorable pharmacokinetics, low toxicity, and effective target interactions. These findings warrant further experimental and clinical validation.","interpretation_basis":null,"fulltext_status":null,"interpretation":null,"fulltext":{"available":false,"status":null,"reason":"尚未抓取全文（未入选、分数未达阈值，或还没跑 fulltext 步骤）","pmcid":null,"license":null,"chars":0,"source":null,"fetched_at":null}}