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Introduction <p>The current investigation focuses on the concurrent assessment of total lipid accumulation and fatty acid composition, highlighting a novel integrated approach.</p> Objective <p>This study evaluated lipid production by the yeast Rhodotorula mucilaginosa grown on glucose as the primary carbon source.</p> Methodology <p>Cultivation in a basal medium supplemented with 20 g/L glucose resulted in a high lipid yield of 5.6 g/L, with fatty acids constituting the major lipid components. The GC-MS analysis revealed a higher content of Tocopherols (33%), an essential fat-soluble vitamin, followed by unsaturated fatty acids (10.48%), which have high nutritional value. Tocopherol produced by the yeast was extracted along with other lipid components using a methanol–chloroform mixture (1:2).</p> Results <p>Subsequent analysis revealed a high relative abundance of Tocopherol within the lipid fraction. Preliminary in vitro assays indicated that the isolated lipids possess antibacterial, antioxidant, and anticancer potential. Based on GC–MS analysis, α-Tocopherol was selected as a representative bioactive compound for in silico evaluation. The compound was subjected to ligand optimization followed by molecular docking studies to assess its binding affinity toward the target proteins β-lactamase and Bcl-xL. Docking analysis showed that α-Tocopherol exhibited a higher binding affinity toward β-lactamase (− 7.4 kcal/mol) compared to Bcl-xL and demonstrated more favorable interaction energetics than the standard compound. These results are derived from static docking interactions, which provide information on binding orientation and relative affinity rather than time-dependent stability. Furthermore, ADMET analysis was employed to evaluate the drug-likeness and pharmacokinetic suitability of α-Tocopherol, supporting its potential as a bioactive lead compound.</p> Conclusion <p>Collectively, the in silico findings complement the experimental results and highlight <i>Rhodotorula mucilaginosa</i>–derived lipids as a promising source of compounds with pharmaceutical and industrial relevance.</p> Graphical Abstract <p></p>

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Metabolomic Profiling and Bioactivity Evaluation of Rhodotorula Mucilaginosa Extract: Insights From In Vitro and In Silico Approaches

  • 期刊论文

  • 发表日期：

    2026年6月24日

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  • Sowmiya Soundararajan,
  • Jasmine Ranjan,
  • Sherlin Rosita Arokiaraj,
  • Ragothaman Prathiviraj,
  • Mohana Priya Sundararaju,
  • Dharani Rajendran,
  • Sumel Ashique,
  • Sathvik Belagodu Sridhar,
  • Uttam Prasad Panigrahy,
  • Juberahamad Rajjak Attar,
  • Sabina Yasmin,
  • Md Yousuf Ansari

摘要

Introduction

The current investigation focuses on the concurrent assessment of total lipid accumulation and fatty acid composition, highlighting a novel integrated approach.

Objective

This study evaluated lipid production by the yeast Rhodotorula mucilaginosa grown on glucose as the primary carbon source.

Methodology

Cultivation in a basal medium supplemented with 20 g/L glucose resulted in a high lipid yield of 5.6 g/L, with fatty acids constituting the major lipid components. The GC-MS analysis revealed a higher content of Tocopherols (33%), an essential fat-soluble vitamin, followed by unsaturated fatty acids (10.48%), which have high nutritional value. Tocopherol produced by the yeast was extracted along with other lipid components using a methanol–chloroform mixture (1:2).

Results

Subsequent analysis revealed a high relative abundance of Tocopherol within the lipid fraction. Preliminary in vitro assays indicated that the isolated lipids possess antibacterial, antioxidant, and anticancer potential. Based on GC–MS analysis, α-Tocopherol was selected as a representative bioactive compound for in silico evaluation. The compound was subjected to ligand optimization followed by molecular docking studies to assess its binding affinity toward the target proteins β-lactamase and Bcl-xL. Docking analysis showed that α-Tocopherol exhibited a higher binding affinity toward β-lactamase (− 7.4 kcal/mol) compared to Bcl-xL and demonstrated more favorable interaction energetics than the standard compound. These results are derived from static docking interactions, which provide information on binding orientation and relative affinity rather than time-dependent stability. Furthermore, ADMET analysis was employed to evaluate the drug-likeness and pharmacokinetic suitability of α-Tocopherol, supporting its potential as a bioactive lead compound.

Conclusion

Collectively, the in silico findings complement the experimental results and highlight Rhodotorula mucilaginosa–derived lipids as a promising source of compounds with pharmaceutical and industrial relevance.

Graphical Abstract