Scholarlink

<p>For millennia, people have been growing <i>Chenopodium quinoa</i> Willd. (CQ) and its seeds have agricultural potential for functional food production. The CQ methanol (CQME) extracts examined this study's phytochemical contents. In LC–ESI–MS/MS analysis of CQME, vanillic acid (VA) was determined as the main component with a 682.61 µg/g extract value. The bioactivities of CQME and VA were examined and compared with standard compounds, and the <i>in-silico</i> studies of VA were also performed on urease. The CQME showed lower PMRA activity than the standards but higher activity in the DPPH˙ scavenging activity. CQME and VA exhibited more effective urease inhibition activity than thiourea. The binding energies of -6.30&#xa0;kcal/mol were determined for VA in the presence of urease. The antiproliferative and cytotoxic effects of CQME against HEPG2 and HT29 cell lines were determined by MTT assay. According to the pharmacokinetic properties of VA, gastrointestinal absorption and bioavailability scores were observed to be high. The compound's E<sub>gap</sub> values were calculated as 0.177 eV in DFT calculations. Thus, the bioactivity of CQME and the <i>in-silico</i> capacities of the main component VA will shed light on its inclusion among natural additive products and active use as a supplementary food.</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

Urease inhibitory potency of Chenopodium quinoa seed extract: LC–ESI–MS/MS, GC–MS/MS analysis, biological evaluations, molecular docking, ADMET property, DFT calculation and PASS prediction

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年6月24日

查看全文
  • Yunus Basar,
  • Semiha Yenigun,
  • Sinem Yılmaz,
  • Aslı Yıldırım Kocaman,
  • Ibrahim Demirtas,
  • Mehmet Hakkı Alma,
  • Suleyman Temel,
  • Tevfik Ozen

摘要

For millennia, people have been growing Chenopodium quinoa Willd. (CQ) and its seeds have agricultural potential for functional food production. The CQ methanol (CQME) extracts examined this study's phytochemical contents. In LC–ESI–MS/MS analysis of CQME, vanillic acid (VA) was determined as the main component with a 682.61 µg/g extract value. The bioactivities of CQME and VA were examined and compared with standard compounds, and the in-silico studies of VA were also performed on urease. The CQME showed lower PMRA activity than the standards but higher activity in the DPPH˙ scavenging activity. CQME and VA exhibited more effective urease inhibition activity than thiourea. The binding energies of -6.30 kcal/mol were determined for VA in the presence of urease. The antiproliferative and cytotoxic effects of CQME against HEPG2 and HT29 cell lines were determined by MTT assay. According to the pharmacokinetic properties of VA, gastrointestinal absorption and bioavailability scores were observed to be high. The compound's Egap values were calculated as 0.177 eV in DFT calculations. Thus, the bioactivity of CQME and the in-silico capacities of the main component VA will shed light on its inclusion among natural additive products and active use as a supplementary food.