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<p>The aim of this study was to evaluate the chemical composition and biological activities of seed oil extracted <i>Coffea arabica</i> (family <i>Rubiaceae</i>), which is responsible for around 75–80% of global coffee output. The study focused on analyzing the oil's constituents, assessing its antitumor, antimicrobial, and antioxidant activities, and exploring its potential as a therapeutic agent through molecular docking analysis. The seed oil was extracted by pressing the seeds and analyzed with GC/MS. The results showed that the main constituents are palmitic acid, linolenic acid, and caffeine (32.16%, 29.68%, and 9.48%, respectively). The oil was saponified, resulting in two fractions (fatty acids and unsaponifiable fractions) the fatty acids fraction was methylated and examined using GC/MS, revealing the presence of palmitic acid, oleic acid, and stearic acid as the major components. In addition, the Biological Activitiesincluding evaluation of the oil's antitumor activity against liver and breast cancer cells, antimicrobial activity against various bacterial strains, and antioxidant activity using DPPH and ABTS assays. Molecular Docking Investigation of the interactions between the seed oil, its fatty acid methyl esters (FAMEs), and key enzymes (DNA gyrase and tyrosinase), highlighting their potential as therapeutic agents. The seed oil demonstrated strong antitumor activity against liver and breast cancer cells, with IC<sub>50</sub> values of 4.85 ± 0.14 and 8.85 ± 0.31&#xa0;µg/ml, respectively, suggesting its potential as a natural alternative to standard drugs like cisplatin. Also, the oil showed moderate activity against <i>St. aureus</i>, <i>B. subtilis,</i> and <i>E. coli,</i> with inhibition zones of 11, 9, and 10&#xa0;mm, respectively, but no activity against other tested strains. The oil exhibited high antioxidant activity, with DPPH and ABTS assay results showing 86.23% and 84.92% activity at IC<sub>50</sub> values of 105.99 ± 3.09 and 105.01 ± 2.87&#xa0;µg/ml, respectively. The docking analysis revealed robust binding affinities of the seed oil and FAMEs with DNA gyrase and tyrosinase, indicating their potential as therapeutic agents. FAMEs demonstrated significantly higher binding potential against DNA gyrase compared to seed oil and showed pronounced potential as tyrosinase inhibitors.</p>

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Isolation, GC/MS Analysis of Chemical Composition and Biological Activity of Coffea arabica Seeds Oil Growing at Shada Region-AlBaha with Molecular Docking Study

  • 期刊论文

  • 发表日期：

    2025年1月14日

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  • Mohsen Mhamdi,
  • Nadiah S. Alzahrani,
  • Zarah I. Alzahrani,
  • Wael M. Elsayed,
  • Hassan A. Eladawy,
  • Ahmed A. Elhenawy,
  • Khaled A. Abdelshafeek

摘要

The aim of this study was to evaluate the chemical composition and biological activities of seed oil extracted Coffea arabica (family Rubiaceae), which is responsible for around 75–80% of global coffee output. The study focused on analyzing the oil's constituents, assessing its antitumor, antimicrobial, and antioxidant activities, and exploring its potential as a therapeutic agent through molecular docking analysis. The seed oil was extracted by pressing the seeds and analyzed with GC/MS. The results showed that the main constituents are palmitic acid, linolenic acid, and caffeine (32.16%, 29.68%, and 9.48%, respectively). The oil was saponified, resulting in two fractions (fatty acids and unsaponifiable fractions) the fatty acids fraction was methylated and examined using GC/MS, revealing the presence of palmitic acid, oleic acid, and stearic acid as the major components. In addition, the Biological Activitiesincluding evaluation of the oil's antitumor activity against liver and breast cancer cells, antimicrobial activity against various bacterial strains, and antioxidant activity using DPPH and ABTS assays. Molecular Docking Investigation of the interactions between the seed oil, its fatty acid methyl esters (FAMEs), and key enzymes (DNA gyrase and tyrosinase), highlighting their potential as therapeutic agents. The seed oil demonstrated strong antitumor activity against liver and breast cancer cells, with IC50 values of 4.85 ± 0.14 and 8.85 ± 0.31 µg/ml, respectively, suggesting its potential as a natural alternative to standard drugs like cisplatin. Also, the oil showed moderate activity against St. aureus, B. subtilis, and E. coli, with inhibition zones of 11, 9, and 10 mm, respectively, but no activity against other tested strains. The oil exhibited high antioxidant activity, with DPPH and ABTS assay results showing 86.23% and 84.92% activity at IC50 values of 105.99 ± 3.09 and 105.01 ± 2.87 µg/ml, respectively. The docking analysis revealed robust binding affinities of the seed oil and FAMEs with DNA gyrase and tyrosinase, indicating their potential as therapeutic agents. FAMEs demonstrated significantly higher binding potential against DNA gyrase compared to seed oil and showed pronounced potential as tyrosinase inhibitors.