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<p><i>Vitex negundo</i> (Family-Verbenaceae) is a remarkable medicinal plant with numerous therapeutic applications. In this study, extraction method optimization and screening of phytochemicals were carried out by applying response surface methodology (RSM). Methanol as solvent and microwave-assisted extraction (MAE) method were found to be appropriate for obtaining the maximum yield of phytochemicals. In single-factor analysis, solvent concentration, microwave power, and time of extraction parameters were analysed and the quantity of TPC, TFC, and TAC were fairly obtained in 60–95% (v/v) methanol concentration, 540–900 W microwave power, and 60–90&#xa0;s extraction time. Furthermore, the RSM was also employed to optimize the appropriate conditions for the extraction of phytochemicals. Best conditions of extraction were obtained at 95% (v/v) methanol, 720W, and 90&#xa0;s with TPC (227.6&#xa0;mg gallic acid equivalent (GAE/g sample), TFC (978.2&#xa0;mg RE/g sample), and TAC (82.13&#xa0;mg ascorbic acid equivalents/g sample). GC–MS and FTIR analysis were also performed for the characterization and identification of various active groups and types of bioactive constituent’s present in the extract. Subsequently, the obtained compounds were also evaluated for their bioactivity through molecular docking interactions with target proteins in silico. Furthermore, the antibacterial activity of the optimized extract was studied against two Gram + ve (<i>Bacillus sphaericus, Pectobacteriu</i>m) and two Gram-ve (<i>Escherichia coli, Pseudomonas aeruginosa</i>) bacteria, and the inhibitory effect was observed in all four tested bacteria. The highest antibacterial activity was shown against <i>B. sphaericus</i> (19 ± 0.087) and <i>E. coli</i> (19 ± 0.064) followed by <i>Pectobacterium</i> (18 ± 0.068) and <i>Pseudomonas</i> (13 ± 0.093). The hemolytic activity of the optimized leaf extract (at a dose of 20&#xa0;µg/ml) shows a minimum hemolytic activity, i.e., 1.33 ± 0.06%. It may be concluded from the study that <i>Vitex negundo</i> extract could be used as potential and safe herbal source of antioxidant and antibacterial agent.</p>

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Extraction optimization of bioactive compounds from Vitex negundo through RSM: GC–MS, FTIR, in silico analysis, and antibacterial activity

  • 期刊论文

  • 发表日期：

    2025年4月22日

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  • Eti Sharma,
  • Nisha Gaur,
  • Sandeep Singh,
  • Kartavya Mathur,
  • Krishan Kumar,
  • Nitin Wahi,
  • Gunjan Garg

摘要

Vitex negundo (Family-Verbenaceae) is a remarkable medicinal plant with numerous therapeutic applications. In this study, extraction method optimization and screening of phytochemicals were carried out by applying response surface methodology (RSM). Methanol as solvent and microwave-assisted extraction (MAE) method were found to be appropriate for obtaining the maximum yield of phytochemicals. In single-factor analysis, solvent concentration, microwave power, and time of extraction parameters were analysed and the quantity of TPC, TFC, and TAC were fairly obtained in 60–95% (v/v) methanol concentration, 540–900 W microwave power, and 60–90 s extraction time. Furthermore, the RSM was also employed to optimize the appropriate conditions for the extraction of phytochemicals. Best conditions of extraction were obtained at 95% (v/v) methanol, 720W, and 90 s with TPC (227.6 mg gallic acid equivalent (GAE/g sample), TFC (978.2 mg RE/g sample), and TAC (82.13 mg ascorbic acid equivalents/g sample). GC–MS and FTIR analysis were also performed for the characterization and identification of various active groups and types of bioactive constituent’s present in the extract. Subsequently, the obtained compounds were also evaluated for their bioactivity through molecular docking interactions with target proteins in silico. Furthermore, the antibacterial activity of the optimized extract was studied against two Gram + ve (Bacillus sphaericus, Pectobacterium) and two Gram-ve (Escherichia coli, Pseudomonas aeruginosa) bacteria, and the inhibitory effect was observed in all four tested bacteria. The highest antibacterial activity was shown against B. sphaericus (19 ± 0.087) and E. coli (19 ± 0.064) followed by Pectobacterium (18 ± 0.068) and Pseudomonas (13 ± 0.093). The hemolytic activity of the optimized leaf extract (at a dose of 20 µg/ml) shows a minimum hemolytic activity, i.e., 1.33 ± 0.06%. It may be concluded from the study that Vitex negundo extract could be used as potential and safe herbal source of antioxidant and antibacterial agent.